Premium
Vibrational analysis and spectra of orotic acid
Author(s) -
Hernanz Antonio,
Billes Ferenc,
Bratu Ioan,
Navarro Raquel
Publication year - 2000
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/(sici)1097-0282(2000)57:3<187::aid-bip7>3.0.co;2-6
Subject(s) - chemistry , isotopomers , orotic acid , ab initio , raman spectroscopy , spectral line , ab initio quantum chemistry methods , molecule , density functional theory , computational chemistry , physics , organic chemistry , biochemistry , astronomy , optics
The IR and Raman spectra of polycrystalline anhydrous orotic acid and its N1, N3, and O12 trideuterated isotopomer are recorded in the 4000–40 cm −1 spectral interval as part of a series of vibrational analyses of nucleosides, nucleotides, and related compounds carried out in our laboratory. The frequencies of the fundamental transitions and the potential energy distributions of the 39 normal modes of orotic acid and its isotopomer are calculated by an ab initio density functional theory Becke3P86/6‐311G** treatment. Assignments of the vibrational modes are proposed that consider the results of these calculations and the observed spectra. The results of the ab initio treatment are related to crystallographic and spectral data, and they are compared with previous assignments for similar molecules. © 2000 John Wiley & Sons, Inc. Biopolymers (Biospectroscopy) 57: 187–198, 2000