In:
Chinese Journal of Chemical Physics, AIP Publishing, Vol. 29, No. 1 ( 2016-02-27), p. 31-37
Abstract:
The effect of solvation on the conformation of acetylene has been studied by adding one water molecule at a time. Quantum chemical calculations of the H+(C2H2)(H2O)n (n=1−5) clusters indicate that the H2O molecules prefer to form the OH⋯π interaction rather than the CH⋯;O interaction. This solvation motif is different from that of neutral (C2H2)(H2O)n (n=1−4) clusters, in which the H2O molecules prefer to form the CH⋯;O and OH⋯;C H-bonds. For the H+(C2H2)(H2O)n cationic clusters, the first solvation shell consists of one ring structure with two OH⋯;π H-bonds and three water molecules, which is completed at n=4. Simulated infrared spectra reveal that vibrational frequencies of OH⋯;π H-bonded O−H stretching afford a sensitive probe for exploring the solvation of acetylene by protonated water molecules. Infrared spectra of the H+(C2H2)(H2O)n(n=1−5) clusters could be readily measured by the infrared photodissociation technique and thus provide useful information for the understanding of solvation processes.
Type of Medium:
Online Resource
ISSN:
1674-0068
,
2327-2244
DOI:
10.1063/1674-0068/29/cjcp1511235
Language:
English
Publisher:
AIP Publishing
Publication Date:
2016
detail.hit.zdb_id:
2381472-X
SSG:
6,25
