Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry and Computational Chemistry

Abstract

Vibrational spectra and assignment of 3-(2-Nitrophenoxy) phthalonitrile by Ab initio Hartree-Fock and Density Functional Methods

Author(s): Neeraj Misra, Anoop Pandey, Apoorva Dwivedi, Sanjeev Trivedi, Shamoon Ahmad Siddiqui

This work deals with a theoretical study of the molecular structure of 3-(2-Nitrophenoxy) phthalonitrile. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities in scattering activities was calculated by the ab initio Hartree-Fock method and the Density Functional B3LYP method employing 6-311g (d, p) as the basis set. A detailed interpretation of the infrared spectra of 3-(2-Nitrophenoxy) phthalonitrile is reported. The scaled theoretical wave numbers are in perfect agreement with the experimental values


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