ISSN:
1432-2234
Keywords:
Key words: Vibrational spectra
;
Boron trifluoride
;
Carbon dioxide complexes
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. The optimized structures, interaction energies, Mulliken charges and vibrational spectra of three conformers of a 1:1 complex between boron trifluoride and carbon dioxide have been determined by means of ab initio calculations at the second-order level of Møller-Plesset perturbation theory, using the 6-31G* basis set. All three structures feature a B⋯O electron donor-acceptor interaction. One of the structures, in which the carbon dioxide axis eclipses one of the BF bonds, was found to be a genuine minimum, one (the corresponding staggered form) a first-order saddle point and the third (a linearly bonded B⋯OCO species) a second-order transition state. The computed infrared spectrum of the preferred conformer has been used to predict the appearance of the spectrum of boron trifluoride and carbon dioxide co-deposited in cryogenic matrices, which will be reported in a forthcoming publication.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050218
Permalink