Investigation of Molecular Structure and Experimental and Theoretical Spectroscopic Studies of Anticancer Drugs - A Review

سال انتشار: 1394
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 656

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شناسه ملی سند علمی:

CHCONF01_178

تاریخ نمایه سازی: 20 دی 1394

چکیده مقاله:

In many literatures, both experimental and computational study on molecular structure and spectroscopic assignments of anticancer drugs has been reported. The molecular geometry was obtained from the X-ray structure determination exprimentally and optimized using computational chemistry methods like Density Functional Theory (DFT) method. In this review, we have investigated calculations based on density functional theory at the B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p) levels of theory. From the optimized geometry of the molecules, Molecular structure (bond lengths, bond angles and torsion angles) and vibrational assignments have been obtained.

نویسندگان

A.S Ghasemi

Department of Chemistry, Payame Noor University(PNU), P.O. Box,۱۹۳۹۵-۳۶۹۷ Tehran, Iran

M Deilam

Department of Chemistry, Payame Noor University(PNU), P.O. Box,۱۹۳۹۵-۳۶۹۷ Tehran, Iran

F Ashrafi

Department of Chemistry, Payame Noor University(PNU), P.O. Box,۱۹۳۹۵-۳۶۹۷ Tehran, Iran

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