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ID 37971
本文ファイル
著者
Muraoka, Azusa
Nagata, Takashi
キーワード
Infrared photodissociation spectroscopy
hydrogen bond
electronic isomer
ab initio calculation
NDC
化学
抄録(英)
The infrared photodissociation spectra of [(CO2)n(CH3OH)m]- (n = 1-4, m = 1, 2) are measured in the 2700-3700 cm-1 range. The observed spectra consist of an intense broad band characteristic of hydrogen-bonded OH stretching vibrations at ≈3300 cm-1 and congested vibrational bands around 2900 cm-1. No photofragment signal is observed for [(CO2)1, 2(CH3OH)1]- in the spectral range studied. Ab initio calculations are performed at the MP2/6-311++G** level to obtain structural information such as optimized structures, stabilization energies, and vibrational frequencies of [(CO2)n(CH3OH)m]-. Comparison between the experimental and theoretical results reveals the structural properties of [(CO2)n(CH3OH)m]-: (1) the incorporated CH3OH interacts directly with either CO2- or C2O4- core by forming an O-H・・・O linkage; (2) the introduction of CH3OH promotes charge localization in the clusters via the hydrogen-bond formation, resulting in the predominance of CO2-・(CH3OH)m(CO2)n-1 isomeric forms over C2O4-・(CH3OH)m(CO2)n-2; (iii) the hydroxyl group of CH3OH provides an additional solvation cite for neutral CO2 molecules.
内容記述
This is a preprint of an article published by American Chemical Society in Journal of Physical Chemistry A, 2008, available online: http://pubs.acs.org/doi/abs/10.1021/jp800289g.
This work was supported by Grants-in-Aid for Scientific Research (Grant Nos. 18550007 and 19029011) from Japan Society for the Promotion of Science (JSPS), and from the Ministry of Education, Culture, Sports, Science and Technology (MEXT).
掲載誌名
Journal of Physical Chemistry A
112巻
22号
開始ページ
4906
終了ページ
4913
出版年月日
2008-06-05
出版者
American Chemical Society
ISSN
1089-5639
出版者DOI
PubMedID
言語
英語
NII資源タイプ
学術雑誌論文
広大資料タイプ
学術雑誌論文
DCMIタイプ
text
フォーマット
application/pdf
著者版フラグ
author
権利情報
Copyright (c) 2008 American Chemical Society
関連情報URL(IsVersionOf)
http://dx.doi.org/10.1021/jp800289g
部局名
理学研究科