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

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.