The CO2 with dimethylamine reaction: ab initio predicted vibrational spectra

Authors
Jamroz, MH Dobrowolski, JC Borowiak, MA
Citation
Mh. Jamroz et al., The CO2 with dimethylamine reaction: ab initio predicted vibrational spectra, J MOL STRUC, 483, 1999, pp. 633-637
Citations number
11
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860 → ACNP
Volume
483
Year of publication
1999
Pages
633 - 637
Database
ISI
SICI code
0022-2860(19990525)483:<633:TCWDRA>2.0.ZU;2-K
Abstract
The IR spectra of CO2, dimethylamine (DMA), (DMA)(2) dimers, DMA ... CO2 (2 :1) complex, dimethylcarbamic acid (DMCA), DMCA ... DMA (1 : 1) complex, DM CA(-), and DMA(H)(+) were calculated at the B3PW91/6-31G** level. Potential energy distribution (PED) was calculated for predicted spectra to form bas is for elucidation of experimental IR data. The stabilisation energy of the studied complexes was corrected by counterpoise method. (C) 1999 Elsevier Science B.V. All rights reserved.