Avat (Arman) Taherpour

   On the basis of the energy storage, importance of chemical energies and the charge transfer, the objective of this research is study on Homo-Cubane and 1-Azahomocubane (C9H10 and C9H10N, respectively; as the high energetic with high stress molecules) and their molecular deformation by stepwise reduction and oxidation states (i.e. C9H10n and C9H10Nn; n=0 & ?1 to ?4 and n=0 & +1 to +4, respectively). In this study, the molecules of homocubane and 1-azahomocubane were optimized to obtain the minimized molecular geometry and the electronic structure by the density functional theory (DFT, B3LYP) using 6-31+G* basis set. Some important properties such as bond order changes, electron densities, frontier orbital (HOMO and LUMO) energies and characters,computed IR spectrum and structural deformation parameters were calculated and investigated for C9H10n and C9H10Nn (n=0 & ?1 to ?4 and n=0 & +1 to +4). The results of the DFT investigations revealed that this compound exhibit excellent performance in the charge changes processes in its reduced and oxidized forms.

  Structural and chemical properties play important role in the stability and performance ofpharmaceutical compounds. Since the mechanism of action of most medicines is called receptor, so presumption of the structural properties could be of useful based on the chemical interaction with the biological constituents that is structure of the drug molecules. assist in investigating the mechanism of drug actions and the engineering of the structure of the drug molecules. The ?-lactam antibiotics class is one of the most successful medicines. their mechanism action show a ?-lactam ring opening reaction. penicillins and cephalosporins were both included the?- lactam antibiotics that interfere with the synthesis of peptidoglycan, which it is the main component of the bacterial call membrane. Here, some select indices of medicines from penicilli and cephalosporin antibiotics were discussed and the effect of N-pyramidality, amide resonance (change in the C-N and C=O length bond), ring strain energy (RSE), amide resonance energy (ARE), angular strain, Cohen’s distance and reactivity indices have calculated by QM-DFT/B3LYP/6-31G* method.The obtained results show that the distance of the carboxyl functional group with the carbonyl of the ?-lactam ring is shorter in the active structures (the Cohen’s distance is between 3.0 to 3.9?) as compared to those observed on the inactive geometries (with more than 4.1? Cohen’s distance). A comparison was also made between the structural parameters mentioned above for penicillins and cephalosporins, and the diagram was draw for each of them.the results were reported. lower values of pyramidality, angle strain and ring strain energy for cephalosporins   in comparison with penicillins suggests that cephalosporins are more stable against ?-lactamase. However, this study are important for the drug design branch and designing of the higher these factors are not sufficient to determine stability. So, the reaction between these drugs and ?- lactamase shoud also be investigated. The results of antibiotic structures before and after synthesis.  (Keywords: Penicillin, Cephalosporin, ?-lactam, N-pyramidality, amide resonance energy (ARE ring strain energy (RSE), Cohen’s distance, QM-DFT-B3LYP/6-31G* method

A green and efficient arginine sulfonic acid Arg-SO3H for the synthesis of ?,?´-bis(substituted-benzylidene)cycloalkanone  simple and efficient method for the synthesis of ?,?´-bis(substituted-benzylidene)cycloalkanone derivatives from cyclohexanone or cyclopentanone by the condensation of various aromatic aldehydes, using cheap and readily available Arg-SO3H as a acidic ionic liquid catalyst. This simple procedure is efficient and can be applied to the synthesis of a wide variety of ?,?´-bis(substituted benzylidene)cycloalkanone in excellent yields.      Synthesis of   2-Substituted Benzimidazoles catalyzed by Arg-SO3H as a powerful bronsted acidic ionic liquid  A novel efficient method for the selective synthesis of 2-substituted benzimidazoles is described through condensation reaction of o-phenylenediamines with a wide rang of   aromatic aldehyde substrates using Bronsted acidic ionic liquid arginine sulfonic acid Arg-SO3H as a reusable catalyst under metal-free conditions at ambient temperature. Notably, is the efficient catalyst for good to excellent yields of the corresponding products (up to 97%). In addition, catalysts are recycled at least five times without significant loss in activity.  

Synthesis, Characterization and Application of Magnetic Boehmite Nanoparticles

   Abstract This thesis contained one part which is about Synthesis and characterization of magnetic nanoparticles containing layered double hydroxides and drugs (Fe3O4@LDH@Drugs) and investigation of their interactions with biomacromolecules. The main purpose of this study was the synthesis of Nano carriers based on Fe3O4 magnetic nanoparticles and double layered hydroxides for loading drugs, such as L-Dopa and Lamivudine. Investigating the release of these drugs can simulate the release of the drug in the tissues and cells of the patient. Also, by studying the interaction of nanoparticles with macromolecules such as DNA and HSA, by using spectrophotometric methods and determining their linkage pattern with this kind of macro molecules, the mechanism of action of drugs in confronting patient cells is investigated. Using these Nano sheets, reduces their toxicity by reducing the dosage of the drug, thus reducing the side effects of medications. By using the magnetic properties of these Nano systems, it is attempted to make drug delivery more purposefully, thus increasing the effectiveness of the drug. In this system, the anticancer activity of these drugs will be investigated. The structural features of Fe3O4@CaAl-LDH@L-Dopa and Fe3O4@CaAl-LDH@Lamivudine were characterized using XRD, SEM, TEM, EDX, FT-IR, VSM, TGA, XPS and BET. All of the characterization techniques show the uniform high surface area core-shell structure with about 120 nm in average size. Also, the obtained results clearly indicate that this drug delivery system possess high potent for adsorption of L-Dopa and Lamivudine (52%) and high drug efficiency. The amount of drugs release in low pHs which simulates the environment of cancer cells is greater than higher pHs (53.8%) and (87%), for L-Dopa and Lamivudine respectively. The in vitro cytotoxic and anticancer activities of Fe3O4@CaAl@L-Dopa were investigated against Mel-Rm cells Melanoma (NCIt:  C3224) using a MTT colorimetric assay. The results show Fe3O4@CaAl@L-Dopa with a lower concentration of L-Dopa, illustrate a higher anticancer activity and lower side effects. Next, we evaluated the cytotoxicity of the Fe3O4@CaAl-LDH@Lamivudine, against Hep-G2 cells (human liver cancer cell).  ). Such low IC50 values of the nano-Lamuivudine indicate their high drug efficiencies in vitro against Hep-G2 cells, and also imply the expected low using amounts of drug and carrier. The interaction of Fe3O4@LDH@L-Dopa and Fe3O4@LDH@Lamivudine with CT-DNA was investigated by viscosity, circular dichroism (CD), Uv-visible and fluorescence spectroscopy. In the fluorimetric investigation, this nanocomposites can bind to DNA and creates a new non-fluorescence adducts. In addition, for both of the Nano systems, by increasing Nano composite to DNA-MB solution, the fluorescence has no changes, but the replacement processes occur by using Hoechst as the probe. The outcome of fluorescence titration demonstrated that the nanocomposite strongly quenches the intrinsic fluorescence of DNA through a static quenching procedure. The thermodynamic parameters (?H<0 and ?S<0), indicate that the interaction between DNA and nanocomposite is hydrogen bond and Vander-Waals force. The process of binding was spontaneous, in which Gi   free energy change (?G) was negative. Furthermore, viscosity measurements did not show any changes by increasing the amount of the mentioned nanocomposite. In Circular dichroism, both positive and negative bands illustrate little changes, which imply a non-intercalative mode of binding. The experimental results demonstrate that Fe3O4@LDH@L-Dopa and Fe3O4

  In this study the nano-absorbent Ag-Y  zeolite was prepared by addition of  AgNO3  and  ion exchange method.  The prepared of nano-absorbent Ag-Y  zeolite   was calcined at 500 ?C , 120 and heating rate of 5 ?C/min. Characteristic  of  ynthesized nano-absorbent Ag-Y  zeolite were carried out by  (SEM),  (BET), (XRD)  and  (FT-IR).  Then, the prepared nano-absorbent Ag-Y  zeolite was used as an efficient absorbent for the removal of sulfur compounds especially Paratoluene thiol from crude oil.  Various variables effect on the absorption and performance of nano-absorbent Ag-Y  zeolite studies and  optimize  these variable  hy  in order to  find the maximum amount of sulfur compounds removal. The results from this optimizatio  including:  weight of  adsorbent dosage: 3 wt.% based on crude oil,  contact  time:  40  min, room temperature, weight percent of  Ag:  15 wt.% based on Y  zeolite weight.   At end of the optimization, the efficiency of removal of   Paratoluene thiol was   attained to 98.1% by using nano-adsorbent  Ag-Y.  Also the adsorption reactio  and  Langmuir and Freundlich isotherms wa  tudied.   Absorption data is very well fitted to Langmuir isotherm model, and reaction kinetics follows the pseudo second-order kinetics

  Abstract  In this thesis, first the MgO@SiO2@Fe3O4 nano-catalyst was synthesized using Co-precipitation method. Then, this nano-catalyst was used in the transesterification reaction to production of biodiesel. Different variables were effective on both the transesterification reaction and the performance of MgO@SiO2@Fe3O4 nano-catalyst. The main purpose of this research was to identify and optimize these variables in order to achieve the maximum amount of the biodiesel production. These variables were including of calcinations temperature, calcinations time, the weight percent of the active phase to the base. The reaction temperature of 70?C, reaction time of 3hours, molar ratio of alcohol to oil of 12:1, and the weight percent of catalyst to oil of 6%(w/w) were considered as the operating conditions for transesterification reaction. Finally, the calcinations temperature of 650?C, calcinations time of 3 hours and the weight percent of the active phase to the base of 55%(w/w) were reported as optimization conditions. The efficiency of the biodiesel production of 99% was obtained at optimization conditions using the transesterification reaction and in the presence of the MgO@SiO2@Fe3O4 nano-catalyst.The characterization of the MgO@SiO2@Fe3O4 nano-catalyst using different techniques such as XRD, SEM and FT-IR was determined. The XRD results proved existence of MgO cubic crystalline phase into the MgO@SiO2@Fe3O4 catalyst.   Keywords: Co-precipitation method, calcinations temperature, transesterification reaction, nano-catalyst, magnetic nanoparticles, biodiesel

     In this study, outer spherical electron transfer between fullerene C60 and selective neuroleptic drugs (clozapine, droperidol, haloperidol, and meperidine) have been investigated. These drugs are called antipsychotics, anti-fluids and they are used in the treatment of illnesses that are accompanied by hallucinations or delusions. In fact, this study is focused on target drug delivery to the target tissue, a method that is probably more effective than traditional drug delivery methods. In this study, C60 was used as a drug nanocarier due to the lack of body resistance to carbon and the small amount of fullerenes that can pass through and excrete all parts of the body. First, optimize the molecular structure of selective neuroleptic drugs and their nano-complexes with fullerene C60 by using the convenient computational method of quantum mechanics under vacuum conditions and in the 6-31G* base series and the density function theory (DFT) method, with helping Spartan 10 software was designed and optimized. After optimization of the above structures, the dipole moment, structural energies and energy of boundary orbitals (HOMO and LUMO), the distance between HOMO and LUMO levels (?EHOMO-LUMO), charts and UV-Vis data were investiged by DFT-B3LYP / 6-31G * method. Subsequently, the complex of Meperidine and Fullerene C60 were evaluated by DFT and TD-DFT methods using Gaussian software. The main purpose of these calculation was evaluating some of the electro-optical properties of this complex, including the determination of bipolar momentum, relative stability and electron transfers, in excited state. In base state calculations, including structural optimization and NBO analysis were used the B3LYP method and for calculations in excited state   were used CAM-B3LYP method. According to the studied complex was used 6-31G++**.   The formation energy of this complex was calculated about 4.21 Kcal.mol-1, indicating that it is London force, the dipole moment is about 2.33 D, which is partially capable of dissolving in polar solvents such as water, so this drug system can be used for Meperidine drug and its family medicine. In this process, physicochemical parameters, such as free electron transfer energeis (?Get ), free activation energies (?G#et) and electron transfer rate constants (ket) and measurement of electromagnetism wavelengths (?max) in outer spherical photoelectron transfer process for the super-molecular nanocomplexes in this study was calculated by Rem-Wheeler equation and the equations for Marcos theory and Plancks equation. Also it be noted that the design of nanocomplexes, which are synthesized and proposed in chemistry texts for the first time, are one of the most promising innovations in the use of target drug delivery.The results were indicated that with binding of neuroleptic drugs to fullerenes, the energy of gap decreased and the bipolar moment increased. As a result, electron transfer was easier, so it can be concluded that the reactivity in the nano-carrier drug is increased than drug only. In addition, solubility in polar solvents (for example, water) has been increased. This result can consider in the pharmacy for these drugs and similar systems

  An efficient synthesis route to?-phosphonomalonates from reaction of divergent aldehydes with malononitril and thriethylphosphite, under solvent-free conditions intheone-pot by GO-SO3H   as an acidic heterogeneous nanocatalyst, a relative inexpansive, ecofriendly, easy available, non-explosion, thermally robust, recyclable and easy to handle catalyst at 60°C with excellent yields is described. Unenhanced reaction times, simple reaction protocol and work-up, have been improved synthesis of these materials in the presence of this heterogeneous nanocatalyst.GO-SO3H used to be an acidic heterogeneousnanocatalyst for the synthesis of TetrazoleDerivatives.Thesederivatives were formed from divergent aldehydes, sodium azid and malononitrilinthe one-pot which was efficiently simple and convenient.This method afforded shortreaction time, easy workup, moderate to excellent isolated yields which make this protocol practicaland economically attractive

  Although many medicines and therapies are provided for neurological problems, the serious side-effects of these drugs on other parts of the body are due to its complications, so making a medicine   that does not damage the health of other tissues and organs reach their goal by using nanotechnology to enter this field. In the meantime, the pharmaceutical industry has not gone away, and inventions of technology in pharmaceutical products have led to the introduction of new and novel products into the market. Today, there are many nanoparticle-based systems for transmitting and targeting drugs that are either well-developed or developing. The purpose of using nanoparticles (carriers of nanoparticles) is to reduce the degradation of drugs, prevent their side effects, increase access to drugs, and accumulate at the site of the lesion. Controlled medicine release is a process in which a calculated carrier is combined with a medicine to act as an active agent in the body in a predetermined manner and desirable to release it, thus optimizing its medicine release is of particular importance. In this study, the subject of photoelectron transfer between fullerene C60 and Phenothiazine medicines in psychopathic therapy is proposed using Marcos theory and quantum mechanical calculations. The C60 molecules are physically very powerful. Due to the lack of resistance of the body against carbon and the smallness of fullerenes, which allows them to pass through all parts of the body and excrete them, they have found a lot of medical expenses. Nanotechnology is not only an excellent tool for producing materials that are similar to biological systems, but also can deliver and deliver efficient systems.. You have it. In this study, using the methods of density functional theory (DFT) and time dependent density functional theory (TDDFT), the physical and chemical properties of the nano-compelex consisting of Thioridazine with fullerene C60 were studied. To carry out a comprehensive study, several descriptors were used in the base state, in which some electrochemical properties are based on the HOMO and LUMO orbital energy, hardness, softness, chemical potential, and mulliken load. After formation of complex (Thioridazine+C60) the dipole moment increased by 2.61, which indicates its solubility in polar solvents. Using the Marcos theory of electron transfer velocity, the free energy of activation Electron transfer and free energy The electron transfer for all PETs was calculated between these two species.

  Nizatidine is a histamine H2-receptor antagonist. Nizatidine by decreasing the amount of stomach acid production, commonly used in treatment of gastro-esophageal reflux disease(GERD) and peptic ulcer disease (PUD).In this study the nizatidine tautomer’s stability, structural data, HOMO and LUMO orbitals (energies and shapes), ?EHOMO-LUMO gaps, UV data and graphs, dipole moments, Mulliken charges, thermodynamic and kinetic stabilities in aqueous media as a biological solvent and some of the different media (vacuum, Et-OH, DMSO) were investigated for the tautomers of nizatidine by density functional theory (DFT)-B3LYP/631-G** method. The results presented that the probability of the compatibility and adaptability of which tautomer (T1-T3) are better than the other tautomer for adapted interaction with the H2-receptor pattern and structural map.

A new water soluble [Cu(ephed)(phen)]Cl2.HCl complex in which ephed = pseudoephedrine hydrochloride and phen = 1,10-phenantheroline has been synthesized and characterized using physico-chemical, spectroscopic and computational methods. The binding interaction of this complex with calf thymus (ct-DNA) has been investigated by multi-spectroscopic techniques and molecular modeling study. The results of UV absorption spectroscopy indicated that [Cu(ephed)(phen)]Cl2.HCl interacted with ct-DNA in a groove binding mode Competitive fluorimetric studies with Hoechst 33258 have shown that copper complex exhibit the ability of this complex to displace with DNA-bounded Hoechst 33258, indicating that binds strongly in groove of DNA helix. Furthermore, the complex induces detectable changes in the CD spectrum of ct-DNA. All of  induces   the experimental results prove that the groove binding must be predominant. The results obtained from experimental data were be substantiated by molecular docking studiesIn addition, the interactions of [Cu(ephed)(phen)]Cl2.HCl complex with HSA were studied.The results indicated that binding of copper complex to HSA caused fluorescence quenching of HSA through static quenching mechanism. The thermodynamic parameters indicated that the hydrogen bonding and van der Waals force are the major forces in the stability of protein-[Cu(ephed)(phen)]Cl2.HCl complex.   The results of circular dichroism (CD) and UV–vis spectroscopy showed the binding of the copper(II) complex to HSA induced some conformational changes in HSA. According to the competition displacement, it appeared that the binding site of copper(II) complex the protein was around site I.    

ZrOCl2/H2O2   System as an Oxidizing Agent in Synthesis of Organic Compounds such as Sulfonyl Chlorides, Sulfonamides and Sulfoxides

In this study, One of the important issues of herbal drugs chemistry is finding the methods of separating and altering the dose of essential oil components. Due to multi wall carbon Nano tubes (MWCNT) and Expanded Graphite specific prosperities such as serving choices of being good absorbent materials; they are used to separate some combinations and/or altering the dose of essential oil components. In this study, the application of MWCNT properties in the absorption of the Melissa of?cinalis L. Essential oil chemical components and altering its dose of 3-Octanone has been experimentally and theoretically investigated. The volatile constituents from the aerial parts of Melissa officinalis L. (Lemon balm) were collected from cultivate growing plants in Kurdistan (Iran), were extracted by hydro-distillation method and were analyzed by GC/Mass spectrometry. In the essential oil of the plants, 11 components were identified; namely,the components included (E)-citral (29.11%), Neral (28.06%), Citronellal (16.48%), cis-2H-3a-Methyl-octahydro-Inden-2-one (13.74%), trans-para-Mentha-1(7),8-dien-2-ol (5.94%), trans-Caryophyllene (4.27%), Methyl palmitate (0.98%), 3-Octanone (0.59%), Trifluoroacetyl lavandulol (0.46%), 3a,4,5,7a-Tetrahydro-4-hydr-1 (3H)-isobenzofuranone (0.20%) and Methyl geranat (0.17%), respectively. The experimental result from GC/Mass has demonstrated that by using MWCNTs and separation operation of essential oil Melissa of?cinalis L. the 3-Octanone specie increased from 0.59% to be 5.64%. Also by using Expanded Graphite Methyl palmitate increased from 0.98% to 6.25%. The other components were eliminated or reduced in the final residue. The results were investigated by comparing the GC/Mass spectrum of MWCNT and Expanded Graphite and SEM experiment of MWCNT before and after absorption. Then, the absorption of the components on MWCNT and Expanded Graphite was modeled.   

. In an effort to improve cancer treatment, are provide new drug delivery systems. In this system a certain amount of drug is sent into the cell using a suitable carrier. Carbon nanotubes divide to two categories such as Single-walled and multi-walled carbon nanotubes. Due to unique properties such as high electrical conductivity and high mechanical strength are used in various branches of science. Size, geometry and surface properties of these structures including high surface area to volume ratio, has made them good candidates for using the nanoparticles as drug delivery systems.The goal of this thesis is to study the properties of carbon nanotubes as drug delivery carriers, which have been studied in two parts such as diffusion flow of drug molecules inside single-walled carbon nanotubes and adsorption of drugs on the outer surface of multi-walled carbon nanotubes.According to empty spaces of inside of carbon nanotubes to encapsulate medicines, carbon nanotubes can be use as carriers for drug delivery. In this study theoretically have been investigated diffusion flow of anti cancer medicines (i.e Carmustine(1), Lomustine(2), Ifosfamide(3), Azathioprine(4), Gemcitabine(5), Procarbazine(6) and Methotrexate(7)) through single-wall Armchair (10, 10) carbon nanotubes. While the dynamic flow is done with the nanometer-scale analogue of macroscopic scale fluid flow through pipes. The selected method to optimize the selected anti cancer medicines (1-7) was Semiempricial/PM6 and molecular mechanic method (MMFF 94) to optimize the selected nanotube. Different aspects were considered and discussed.In notice to surface properties of carbon nanotubes, in the second part, theoretically and experimentally have been investigated adsorption of anti-cancer medicines on the outer surface of multi-walled carbon nanotubes. Each of the molecules were calculated and optimized by Semiempricial/PM6. Layers of nanotubes separately were optimized by molecular mechanic method. Then were evaluated, calcelated and optimized the different modes of medicine on carbon nanotubes and were calculated the best position by using the calculation and comparing of stable energy and this method were reapeated for all medicines.Also, experimentally were evaluated Encapsulation efficiencies (EE), loading capacities (LC), and release profiles of Azathioprine and Methotrexate medicinesadsorbed on multi-wall carbon nanotubes (MWCNTs) were also evaluated using dialysis bag diffusion technique.There was a good agreement between the theoretical and experimental results

  Metal–organic frameworks (MOFs) are an intriguing class of hybrid materials, that are built by assembling metal centres with organic linkers. the bonding between the inorganic and organic parts may be covalent, coordinative or based on van-der-Waals interactions, the so-called Metal-Organic-Frameworks (MOFs) or coordination polymers. MOFs are synthesized from solution under solvothermal conditio   typical solvents are water, ethanol, methanol, dimethylformamide (DMF) or acetonitrile. In this research adsorption and desorption of the drug phenazopyridine hydrochloride (PAP), its structural affects and kinetic surveys using three Zr-MOFs have studied. Absorption and desorption of these guests in highly stable three-dimensionlal (3D) porous coordination polymers UiO-66, UiO-66-NH2 and UiO-66-vac was investigated. The samples were characterized with powder X-ray diffraction (PXRD), Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), Nitrogen sorption (BET) analysis, thermogravimetric analysis (TGA), and UV–vis spectroscopy. The delivery of drugs from MOFs performed in ethanol at room temperature under continuous stirring was determined by PXRD, UV-vis spectroscopy and FT-IR spectrums. The delivery of drugs in ethanol increases with time, it indicates that the drugs release are governed by the host-guest interaction. Similar behaviors were also observed in the desorption of all guests from all three MOFs. study of experimental results on phenazopyridine hydrochloride adsorption affinity in comparison with quantum results , to complete the relationship between theory and practical experience in the analysis of the results

A new platinum(II) complex containing caffeine and phenanthroline ligands, [Pt(caf)2phen]Cl2, (caf: caffeine ; phen: 1,10-phenanthroline) was synthesized and characterized using spectroscopic methods. The interaction of caffeine this platinum(II) complex with calf thymus (ct-DNA) in Tris–HCl buffer solutions (pH = 7.4) was studied. The binding constant of platinum(II) complex was calculated (2.14×103 M?1). The binding mode was analyzed by competitive fluorescence studies using Hoechst33258 as a fluorescence prob. These experimental results suggested that platinum(II) complex is a groove binder.  

In this research project, First, the Li/CaO nano-catalyst was synthesized using microemulsion method. In the next stage, the Li/CaO nano-catalyst was used in the transesterification reaction to production of biodiesel. Different variables influenced both the transesterification reaction and the performance of Li/CaO nano-catalyst. The results of the optimization of variables include the following:  Calcination temperature of catalyst: 600?C - calcination time: 3 hours - the weight percent of the active phase to the base: 40% - reaction temperature: 65 ?C - reaction time: 4 hours - molar ratio of alcohol to oil: 12: 1 - the weight percent of catalyst to oil: 4%.  At the end of the optimization, the efficiency of the biodiesel production, using the transesterification reaction and in the presence of the Li/CaO nano-catalyst, reached   99 %. The next objective of the project was to characterization the Li/CaO nano-catalyst using different techniques such as XRD, SEM and BET. The XRD method showed that the Li/CaO catalyst included three compounds of CaO and Ca(OH)2, each having cubic crystalline phase. Likewise, the size of the synthesized nanoparticles was in the range of 20-50 nm. The BET method made possible the interpretation of the Ce-Ba/CaO nano-catalyst performance in the transesterification reaction based on the surface area, pore volume, and the diameter of the nano-catalyst.Another objective of the project was to investigate the thermodynamics and kinetics of the transesterification reaction in the presence of the Li/CaO nanocatalyst. First, the changes in the thermodynamics functions were measured under standard conditions, namely ?rH? and ?rS? based on the governing chemical-physical relationshi   the obtained values ??are ?rH? = 329/32 kJ/mol and ?rS?= 1/038 kJ/mol.k. In the next step, the transesterification reaction kinetics was studied. The aim was to determine the rate equation of the transesterification reaction and measure the kinetic variables such as the activation energy and the Arrhenius pre-exponential factor. The results indicated that the rule of the transesterification reaction rate was r = k [TG] [MeOH], which is a pseudo-second order equation. The obtained values for the activation energy and the Arrhenius pre-exponential factor ??were Ea = 123/42 kJ/mol and A = 4/ 97 × 1014 mol/lit.s.   

  Abstract:  Research on medicinal properties and identification component of plants for discovering medicines with significant effects and compare with similar effects of chemical synthetic medicines is so important. In this study the essential oil of Salvia Indica is used. Clevenger and GC-Mass methods are used for extraction and analysis of the essential oil respectively. Results show that there are 45 effective materials in these plants. Most percentage of the chemical components in hydrodistillation method have identified as follow: ?-pinene(35.40), 1,8-Cineole(23.694), trans-caryophllene(7.839), Limonene(7.010), Bornyl acetate(3.185), ?-pinene(3.805), ?-Myrcene(2.295), l- Phellandrene(1.164). Also, Biophisicochemistry properties of these components (8 products with a high percentage) are calculated by using Spartan software. Based on the obtained results, the essential oil of Salvia Indica has significant pharmacological effects such as soothing, anti-inflammatory, antibiotic, analgesic, anti-anxiety, anti-depression, weight loss, reducing the diabetes effects and relieves the symptoms of psychosis. The overall results of the research illustrated that the analgesic effects, anti-depression and Anti-inflammatory are caused by the presence of trans-caryophyllene, ?-pinene and 1,8-Cineole components and   also effects in Weight loss and reduce the impact of diabetes caused by of limonene presence and beta-myrcene combination respectively.  Keywords: Salvia indica, Clevenger method, Essential oil, GC-MASS