AB-INITIO STUDY OF THE NU(CO2) MODE IN EDA COMPLEXES

Authors
JAMROZ MH DOBROWOLSKI JC BAJDOR K BOROWIAK MA
Citation
Mh. Jamroz et al., AB-INITIO STUDY OF THE NU(CO2) MODE IN EDA COMPLEXES, Journal of molecular structure, 349, 1995, pp. 9-12
Citations number
1
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure → ACNP
ISSN journal
00222860
Volume
349
Year of publication
1995
Pages
9 - 12
Database
ISI
SICI code
0022-2860(1995)349:<9:ASOTNM>2.0.ZU;2-Z
Abstract
Stabilization energy, geometry and v(2) mode of CO2 molecule in EDA co mplexes with organic electron donors are ab initio modeled using SPART AN program. We prove that the splitting of v(2) mode, observed previou sly in IR spectra, is an effect of removing the double degeneracy of t his mode in the complex resulted from the deformation of CO2 moiety. T he dependence of the deformation on complex stabilization energy is di scussed.