Matrix isolation FTIR spectroscopic and density functional theoretical studies of the nickel, copper, and silver carbonyl chlorides

Citation
Lm. Shao et al., Matrix isolation FTIR spectroscopic and density functional theoretical studies of the nickel, copper, and silver carbonyl chlorides, ORGANOMETAL, 20(6), 2001, pp. 1137-1143
Citations number
47
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
ORGANOMETALLICS
ISSN journal
0276-7333 → ACNP
Volume
20
Issue
6
Year of publication
2001
Pages
1137 - 1143
Database
ISI
SICI code
0276-7333(20010319)20:6<1137:MIFSAD>2.0.ZU;2-G
Abstract
The nickel, copper, and silver metal carbonyl chloride molecules have been prepared and isolated in solid argon by cocondensation of the species gener ated from 1064 nm laser ablation of metal chlorides with carbon monoxide in excess argon at II K. On the basis of isotopic substitution experiments an d density functional theory frequency calculations, infrared absorptions at 2118.7 2156.8, and 2184.0 cm(-1) are assigned to the C-O stretching vibrat ions of the Ni(CO)Cl, Cu(CO)Cl, and Ag(CO)Cl molecules. Density functional calculations predicted that the M(CO)Cl (M = Ni, Cu, Ag) molecules are line ar; the binding energies with respect to MCl + CO were estimated to be 37.1 , 34.2, and 17.8 kcal/mol, respectively. In addition, evidence is also pres ented for the M(CO)Cl-2, M(CO)(2)Cl, and M(CO)(2)Cl-2 (M = Ni, Cu) molecule s.