Elahe Rajaeian
Department of Chemistry Faculty of Science, East Tehran Branch, Islamic Azad University, P.O Bax 33955-163 Tehran, I.R. IRAN
[ 1 ] - Kinetic Study of Reaction between Allyl Compounds of Mg and Ethylene: Computational Investigation
The reactions of propenyl magnesium halides with ethylene were studied using ab initio calculations. The structure of the transition state and the ground state were evaluated and obtained the structural properties, theoretical thermodynamic and kinetic data i.e. rate constants of the reactions. The methods used for calculations are RHF, B3LYP and MP2 with 6-31G* b...
[ 2 ] - A Computational Study of Cytotoxicity of Substituted Amides of Pyrazine-2-carboxylic acids Using QSAR and DFT Based Molecular Surface Electrostatic Potential
Pyrazine derivatives are important class of compounds with diverse biological and cytotoxic activities and clinical applications. In this study, B3 p 86 / 6 – 31 + + G * was used to compute and map the molecular surface electrostatic potentials of a group of substituted amides of pyrazine-2-carboxylic acids to identify common features related to their subsequent cytotoxicities. Several statisti...
[ 3 ] - A Computational Study of Cytotoxicity of Substituted Amides of Pyrazine-2-carboxylic acids Using QSAR and DFT Based Molecular Surface Electrostatic Potential
Pyrazine derivatives are important class of compounds with diverse biological and cytotoxic activities and clinical applications. In this study, B3 p 86 / 6 – 31 + + G * was used to compute and map the molecular surface electrostatic potentials of a group of substituted amides of pyrazine-2-carboxylic acids to identify common features related to their subsequent cytotoxicities. Several statisti...
[ 4 ] - Kinetic Study of Reactions between Nitrile Oxides with Simple Cycloalkynes with DFT Method
In this study, reactions of the simple cycloalkynes with substituted Nitrile Oxides, by DFT method will be discussed. The investigation of the structural properties, theoretical thermodynamic and kinetic data, i.e., the activation free energies(DG*), the free energies changes of reaction(DrG) and rate constants of the reactions (k) in 298 K and effects of Electron-withdrawing and...
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