MATRIX-ISOLATION INFRARED AND AB-INITIO STUDY OF THE 1 1 COMPLEX BETWEEN AMMONIA AND CARBON-MONOXIDE/

Citation
J. Lundell et al., MATRIX-ISOLATION INFRARED AND AB-INITIO STUDY OF THE 1 1 COMPLEX BETWEEN AMMONIA AND CARBON-MONOXIDE/, Journal of molecular structure, 448(2-3), 1998, pp. 221-230
Citations number
30
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Chemistry Physical
ISSN journal
0022-2860
Volume
448
Issue
2-3
Year of publication
1998
Pages
221 - 230
Database
ISI
SICI code
0022-2860(1998)448:2-3<221:MIAASO>2.0.ZU;2-P
Abstract
The structure, energetics, and vibrational properties of complexes for med between NH3 and CO have been investigated by matrix isolation FTIR spectroscopy and ab initio molecular orbital theory. Two stable compu tational minima were found representing nearly linear hydrogen bonds b etween the subunits. The NH3-CO and NH3-OC species were calculated to be bound by - 3.5 and - 1.7 kJ mol(-1), respectively. Experimentally, both weak complexes could be identified in low temperature argon matri x with the oxygen-attached complex dominating, quite surprisingly, in photolytic complex formation from for mamide. (C) 1998 Elsevier Scienc e B.V. All rights reserved.