A new insight into the vibrational analysis of pyridine

A new proposal of vibrational assignment for pyridine is reported. Infrared spectra for the liquid and gas phases as well as Raman spectra for the liquid have been recorded and analyzed for - d 0, - d 5 and, for the first time to our knowledge, for 15N isotopomers as well. The proposal of assignment...

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Bibliographic Details
Published in:	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 59; no. 12; pp. 2815 - 2839
Main Authors:	Ureña, F.Partal, Gómez, M.Fernández, González, J.J.López, Torres, E.Martı́nez
Format:	Journal Article
Language:	English
Published:	England Elsevier B.V 01-10-2003
Subjects:	Force field Pyridine Pyridines - chemistry Spectrophotometry, Infrared Spectrum Analysis, Raman Vibrational assignment Force field Vibrational assignment Pyridine
Online Access:	Get full text
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Summary:	A new proposal of vibrational assignment for pyridine is reported. Infrared spectra for the liquid and gas phases as well as Raman spectra for the liquid have been recorded and analyzed for - d 0, - d 5 and, for the first time to our knowledge, for 15N isotopomers as well. The proposal of assignment has been assessed by the calculation of a number of force fields, theoretical (ab initio, density functional theory) approaches as well as by a set of simple valence internal coordinates force constants transferred from benzene using the pure vibrational force field approximation. In all cases, the root mean square (rms) for the wavenumbers turn out to be lower than the best obtained so far, i.e. 6.6 cm −1, as stated by Wiberg et al.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	1386-1425
DOI:	10.1016/S1386-1425(03)00082-9