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

Document Type : Research Paper




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.