Vibrational spectra and structure of CH3Cl:H2O, CH3Cl:HDO, and CH3Cl:D2O complexes. IR matrix isolation and ab initio calculations.
The infrared spectra of CH3Cl + H2O isolated in solid neon at low temperatures have been investigated. The CH3Cl + H2O system is remarkable because of its propensity to form CH3Cl:H2O and CH3Cl:(H2O)n (n > or = 2) complexes. We focus here on the CH3Cl:H2O species. Low concentration studies (0.01-0.5%) and subsequent annealing lead to formation of the 1:1 CH3Cl:H2O complex with O-H. . .Cl-C or O. . .H-C intermolecular hydrogen bonds. Vibrational modes of this complex have been detected. In addition, spectra of D2O + CH3Cl and HDO + CH3Cl have also been recorded. A detailed vibrational analysis of partially deuterated species shows that HDO is exclusively D bonded to CH3Cl. This is a consequence of the preference for HDO to form a deuterium bonding complex rather than a hydrogen bonding one.
Dozova
Nadia
N
LADIR/CNRS UMR 7075, Université Pierre et Marie Curie, Bat F74, case 49, 4 place Jussieu, 75252 Paris, Cedex 05, France.
Krim
Lahouari
L
Alikhani
M Esmaïl
ME
Lacome
Nelly
N