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 cisstructure of this drug.
Full Text 
Sign-in/Register to access full text options
Sign-in/Register to access full text options 
Published version (
Free)
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
