INFRARED-SPECTRA OF POLYCYCLIC AROMATIC-HYDROCARBONS - OXYGEN SUBSTITUTION

Authors
BAUSCHLICHER CW
Citation
Cw. Bauschlicher, INFRARED-SPECTRA OF POLYCYCLIC AROMATIC-HYDROCARBONS - OXYGEN SUBSTITUTION, Chemical physics, 233(1), 1998, pp. 29-34
Citations number
23
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics → ACNP
ISSN journal
03010104
Volume
233
Issue
1
Year of publication
1998
Pages
29 - 34
Database
ISI
SICI code
0301-0104(1998)233:1<29:IOPA-O>2.0.ZU;2-R
Abstract
The B3LYP/4-31G approach is used to compute the harmonic frequencies o f substituted naphthalenes and their cations. The substitution include s hydroxyl (OH), formyl (HC = O), and methylol (-CH2OH), at both the 1 and 2 sites. Also studied is 2-oxonaphthalene (= O). The TR spectra o f these substituted species are compared with that of naphthalene. (C) 1998 Elsevier Science B.V. All rights reserved.