Rakesh Kumar
Science
March 2021
Zotepine is a atypical antipsychotic drug indicated for acute and chronic schizophrenia. It has been used in Germany sincr 1990 and Japan since 1982 The optimized geometry and their properties such as equilibrium energy, frontier orbital energy, dipole moment and vibrational frequencies have been used to understand the activity of Zolepine. The calculated highest occupied molecule orbital or HOMO and the lowest un-occupied molecular orbital or LUMO energies shows that charge transfer within the molecule. The vibrational spectra of IR and Raman have been interpreted with the help of B3LYP level of theory with the 6-31G basis set from the Density function theory.
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