Article ID Journal Published Year Pages File Type
1233921 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2010 7 Pages PDF
Abstract

NIR-FT Raman and FT-IR spectra of 6-chloroflavone were recorded and analyzed. The vibrational wavenumber of the compound have been computed using B3LYP/6-31++G(d,p) level to derive the equilibrium geometry, conformational stability, molecular orbital energies and vibrational wavenumbers. The carbonyl stretching vibrations have been lowered due to conjugation and hydrogen bonding in the molecules. The assignment of fundamental vibrations agrees well with the calculated wavenumbers.

Related Topics
Physical Sciences and Engineering Chemistry Analytical Chemistry
Authors
, , , ,