Simulation of reduced IR-LD spectra of p-substituted nitrobenzene derivatives by the SQM force field method

Authors
Juranyi, F Keresztury, G
Citation
F. Juranyi et G. Keresztury, Simulation of reduced IR-LD spectra of p-substituted nitrobenzene derivatives by the SQM force field method, J MOL STRUC, 483, 1999, pp. 443-447
Citations number
12
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860 → ACNP
Volume
483
Year of publication
1999
Pages
443 - 447
Database
ISI
SICI code
0022-2860(19990525)483:<443:SORISO>2.0.ZU;2-5
Abstract
Infrared linear dichroism (IR-LD) measurements and ab initio and density fu nctional (DFT) frequency and intensity calculations were performed on p-X-n itrobenzenes (X = F, Cl, Br, CH3 and CHO). Simulation of the reduced IR-LD spectra using DFT (B3LYP/6-311G**) calculated band parameters led to excell ent agreement between theory and experiment. (C) 1999 Elsevier Science B.V. All rights reserved.