VIBRATIONAL-SPECTRA OF 5-HALOGENOURACILS .1.

Authors
ZWIERZCHOWSKA Z DOBROSZTEPEREK K LEWANDOWSKI W KOLOS R BAJDOR K DOBROWOLSKI JC MAZUREK AP
Citation
Z. Zwierzchowska et al., VIBRATIONAL-SPECTRA OF 5-HALOGENOURACILS .1., Journal of molecular structure, 410, 1997, pp. 415-420
Citations number
19
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure → ACNP
ISSN journal
00222860
Volume
410
Year of publication
1997
Pages
415 - 420
Database
ISI
SICI code
0022-2860(1997)410:<415:VO5.>2.0.ZU;2-K
Abstract
The N-H, C=O and C=C stretching modes of 5-halogenouracils are analyze d in Ar matrices. FTIR spectra with the support of ab initio (HF, MP2) and DFT (B3P86, B3PW91) calculations using the 3-21G* basis set are presented. The influence of the halogen substituent on the normal mode s is discussed. (C) 1997 Elsevier Science B.V.