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فهرست مقالات

Investigation of Solvent Effects on Temozolomide anticancer drug (TMZ); An al initio Study


علمی-پژوهشی (وزارت علوم) (10 صفحه - از 237 تا 246)

In this work, we have studied the solvent effects on values of Gibbs free energy, enthalpy. entropy and dipole moment in spread of solvents around anticancer thug of temreolomide that is an alighting agent. For this purpose, the quantum mechanic calculations bawd on Hanrertnick theory at the STO-36/3-2Ith levels have been done. Moreover, we have compared resulted thermodynamic values in gas phase as well as various solvents when surround the Temazolumide molecule We obtained the effects of different dielectric constants on Temozolomide with the myna- self-consistent model reaction field (SCRF) by applying Hartreeffock theory and also we obtained the effects of temperature on thermodynamic values of Temozolomide in gas phase and various solvents

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