Publication
Title
Structure and vibrational spectrum of some polycyclic aromatic compounds studied by density functional theory : 1 : naphtalene, azulene, phenanthrene, and anthracene
Author
Abstract
The geometry and harmonic frequencies of naphthalene, azulene, phenanthrene, and anthracene have been computed using the Becke three-parameter Lee-Yang-Parr functional (B3LYP) and basis sets of spd and spdf quality. A simple scaling procedure for the harmonic frequencies is proposed that brings computed harmonics to within 10-20 cm(-1) or better of experimental fundamentals without resorting to internal coordinate transformations. A complete reassignment of the vibrational spectrum of phenanthrene is proposed, and several reassignments are due for anthracene as well. The assignments of Sellers, Pulay, and Boggs (J. Am. Chem. Sec. 1985, 107, 6487) for naphthalene, and of Kozlowski, Rauhut, and Pulay (J. Chern. Phys. 1995, 103, 5650) for azulene, are largely confirmed.
Language
English
Source (journal)
The journal of physical chemistry. - Washington, D.C., 1952 - 1996
Publication
Washington, D.C. : 1996
ISSN
0022-3654 [print]
0092-7325 [opgeheven]
1541-5740 [online]
Volume/pages
100:38(1996), p. 15358-15367
ISI
A1996VH46300010
Full text (Publishers DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 08.10.2008
Last edited 24.04.2017
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