Resonance Raman investigation and semiempirical calculations of the bis(dicyanomethylene)croconate ion

Citation
Lfc. De Oliveira et al., Resonance Raman investigation and semiempirical calculations of the bis(dicyanomethylene)croconate ion, J MOL STRUC, 510(1-3), 1999, pp. 97-105
Citations number
36
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860 → ACNP
Volume
510
Issue
1-3
Year of publication
1999
Pages
97 - 105
Database
ISI
SICI code
0022-2860(19991109)510:1-3<97:RRIASC>2.0.ZU;2-F
Abstract
The assignments of the optical and vibrational spectra of bis(dicyano)croco nate are proposed on the basis of the resonance Raman excitation profiles a s well as semi-empirical calculations at the AM1 and PM3 levels. The absorp tion band at 532 nm is assigned to a pi-->pi* transition, involving a molec ular orbital delocalized over the pseudo-oxocarbon ring, whereas the one at 442 nm is assigned to a transition localized at the CN moieties, The calcu lation of the excitation profiles was performed using the transform method with a simple model of displaced harmonic oscillators, and in addition, the same model was used to reproduce the pi-->pi* absorption bandshape within the time-dependent formalism., (C) 1999 Elsevier Science B.V. All rights re served.