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ID 37646
file
creator
Kusaka, Ryoji
NDC
Chemistry
abstract
The conformation of benzo-18-crown-6-ether (B18C6) and its encapsulation of water molecules in a supersonic beam are investigated by laser induced fluorescence (LIF), UV–UV hole-burning, IR–UV double resonance (IR–UV DR), and resonance-enhanced multiphoton ionization (REMPI) spectroscopy with the aid of density functional theory (DFT) calculations at the B3LYP/6-31+G* level. At least four B18C6 conformers and nine B18C6–(H2O)n (n = 1–4) clusters are identified in the supersonic beam. IR–UV DR spectra in the CH stretching region suggest that the four B18C6 conformers have different conformations from each other. In contrast, most of the nine B18C6–(H2O)n clusters have a very similar B18C6 conformation. IR–UV DR spectra in the OH stretching region provide quite clear pictures of the hydration networks formed on B18C6. In all four B18C6–(H2O)1 isomers, the water molecule is H-bonded to the two O atoms adjacent to the benzene ring in “bidentate” and “bifurcated” manners. One of the four B18C6–(H2O)1 isomers exhibits a large population, and further hydration networks are preferentially grown on this specific isomer.
journal title
Physical Chemistry Chemical Physics
volume
Volume 11
issue
Issue 40
start page
9132
end page
9140
date of issued
2009-08-06
publisher
Royal Society of Chemistry
issn
1463-9076
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
author
rights
Copyright (c) the Owner Societies 2009
relation is version of URL
http://dx.doi.org/10.1039/B909618C
department
Graduate School of Science