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ID 37973
file
creator
Matsushima, Ryoko
NDC
Chemistry
abstract
IR photodissociation (IRPD) spectra of [(N2O)nH2O]+ with n = 2-7 are measured in the 1100-3800 cm-1 region. In parallel, the geometry optimization and the vibrational analysis are carried out at the B3LYP/6-311++G(d,p) level of theory. In the OH stretching (2400-3800 cm-1) region, the IRPD spectrum of the [(N2O)2H2O]+ ion shows a sharp band at 3452 cm-1 and a broad one at around 2700 cm-1, which are assignable to the stretching vibrations of the free and hydrogen-bonded OH groups, respectively. The IRPD spectra of the [(N2O)nH2O]+ (n = 3-7) ions show no band of the free OH stretching vibration, indicating that both of the OH groups are hydrogen-bonded to solvent N2O molecules. The IRPD spectra of the n = 2-7 ions also show the ν1 and ν3 vibrations of the N2O components at around 1250 and 2200 cm-1, respectively. Comparison of the IRPD spectra with the calculated IR spectra suggests that the [(N2O)nH2O]+ cluster ions have an (N2O・H2O)+ ion core, in which the positive charge is delocalized over the H2O and N2O components, and that an intermolecular semi-covalent bond is formed between the oxygen atoms of H2O and N2O through the charge resonance interaction.
description
This is a preprint of an article published by American Chemical Society in Journal of Physical Chemistry A, 2010, available online: http://pubs.acs.org/doi/abs/10.1021/jp100336h.
This work is supported by Grant-in-Aids (Grant Nos. 18205003 and 21350016) for Scientific Research from the Ministry of Education, Culture, Sports, Science, and Technology (MEXT).
journal title
Journal of Physical Chemistry A
volume
Volume 114
issue
Issue 42
start page
11037
end page
11042
date of issued
2010-10-28
publisher
American Chemical Society
issn
1089-5639
publisher doi
pubmed id
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
author
rights
Copyright (c) 2010 American Chemical Society
relation is version of URL
http://dx.doi.org/10.1021/jp100336h
department
Graduate School of Science