QUANTUM CHEMICAL INVESTIGATION OF trans- and cis-ISOMERS OF FLUPENTIXOL AS A NANO-DRUG
Abstract
Geometrical structure, electronic and optical properties, electronic absorption spectra, vibrational frequencies, natural charge distribution, thermodynamic properties, and MEP analysis of trans- and cis-structures of Flupentixol have been investigated using DFT and TDDFT methods with the B3LYP hybrid functional and 6-311+G** basis set. The results of calculation of the quantum properties verify the greater activity of the cis structure of this drug.
About the Authors
Z. A. Saleh
Islamic Azad University
Islamic Republic of Iran
Islamic Republic of Iran
Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences
TehranS. B. Novir
Islamic Azad University
Islamic Republic of Iran
Islamic Republic of Iran
Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences
TehranE. Balali
Islamic Azad University
Islamic Republic of Iran
Islamic Republic of Iran
Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences
TehranReferences
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Review
For citations:
Saleh Z.A., Novir S.B., Balali E. QUANTUM CHEMICAL INVESTIGATION OF trans- and cis-ISOMERS OF FLUPENTIXOL AS A NANO-DRUG. Zhurnal Prikladnoii Spektroskopii. 2019;86(6):1007(1)-1007(10).
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