The structure of CX2YNO (X, Y=F, Cl) molecules in the ground and lowest excited singlet electronic states

Authors
Bataev, VA Dolgov, EK Godunov, IA
Citation
Va. Bataev et al., The structure of CX2YNO (X, Y=F, Cl) molecules in the ground and lowest excited singlet electronic states, RUSS CHEM B, 48(8), 1999, pp. 1436-1441
Citations number
11
Categorie Soggetti
Chemistry
Journal title
RUSSIAN CHEMICAL BULLETIN
ISSN journal
10665285 → ACNP
Volume
48
Issue
8
Year of publication
1999
Pages
1436 - 1441
Database
ISI
SICI code
1066-5285(199908)48:8<1436:TSOC(Y>2.0.ZU;2-5
Abstract
Ab initio quantum-chemical calculations of equilibrium geometric parameters , vibrational frequencies, and potentials of internal rotation for GClF(2)N O and CCl2FNO molecules in the ground (S-0) and lowest excited singlet (S-1 ) electronic states were performed. The results of calculations were compar ed with experimental data. A new interpretation of experimental spectra of the CClF2NO molecule was suggested.