Article,
Vibrational spectroscopy, ab initio calculations and Frontier Orbital analysis of 4,5,6,8,9-pentachloropyrimido-1,2-a1,8naphthyridin-10-one
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, (2015)
DOI: 10.1016/j.saa.2015.04.056
Abstract
In this work we present a study of the vibrational spectra of
4,5,6,8,9-pentachloropyrimido-1,2-a1,8 naphthyridin-10-one,
C11H2Cl5N3O, a substance belonging to the important pharmacological
class of 1,8-naphthyridine derivatives. The Fourier transform infrared
and the Fourier transform Raman spectra of the crystal were recorded at
room temperature in the regions 400-4000 and 50-4000 cm(-1),
respectively. Vibrational wavenumbers were predicted using Density
Functional Theory calculations with the B3LYP functional on 6-31G(d,p)
and 6-311++G(d,p) basis sets. The descriptions of the normal modes were
made after calculating the potential energy distribution. Additionally,
potential reaction sites were evaluated through Mulliken population and
Frontier Orbital analysis. (C) 2015 Elsevier B.V. All rights reserved.
