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ID 37975
本文ファイル
著者
Kaneko, Shohei
Aprà, Edoardo
Xantheas, Sotiris S.
NDC
化学
抄録(英)
The complexes between the host calix[4]arene (C4A) and various guest molecules such as NH3, N2, CH4, and C2H2 have been investigated via experimental and theoretical methods. The S1-S0 electronic spectra of these guest-host complexes are observed by mass-selected resonant two-photon ionization (R2PI) and laser induced fluorescence (LIF) spectroscopy. The infrared (IR) spectra of the complexes formed in molecular beams are obtained by IR-UV double resonance (IR-UV DR) and IR photodissociation (IRPD) spectroscopy. The supramolecular structures of the complexes are investigated by electronic structure methods (density functional and second order perturbation theory). The current results for the various molecular guests are put in perspective with the previously reported ones for the C4A-Rare Gas (Rg) (Phys. Chem. Chem. Phys. 2007, 126, 141101) and C4A-H2O complexes (J. Phys. Chem. A, 2010, 114, 2967). The electronic spectra of the complexes of C4A with N2, CH4 and C2H2 exhibit red-shifts of similar magnitudes with the ones observed for the C4A-Rg complexes, whereas the complexes of C4A with H2O and NH3 show much larger red-shifts. Most of the IR-UV DR spectra of the complexes, except for C4A-C2H2, show a broad hydrogen bonded OH stretching band with a peak at ~3160 cm-1. The analysis of the experimental results, in agreement with the ones resulting from the electronic structure calculations, suggests that C4A preferentially forms endo-complexes with all the guest species reported in this study. We discuss the similarities and differences of the structures, binding energies and the nature of the interaction between the C4A host and the various guest species.
内容記述
This is a preprint of an article published by American Chemical Society in Journal of Physical Chemistry A, 2011, available online: http://pubs.acs.org/doi/abs/10.1021/jp204577j.
This work is supported from the Japan Society for the Promotion of Science (JSPS) through a Grant-in-Aid project (No. 18205003) and from MEXT through a Grant-in-Aid for the Scientific Research on Priority Area “Molecular Science for Supra Functional Systems” (No. 477).
掲載誌名
Journal of Physical Chemistry A
115巻
40号
開始ページ
10846
終了ページ
10853
出版年月日
2011-10-13
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) 2011 American Chemical Society
関連情報URL(IsVersionOf)
http://dx.doi.org/10.1021/jp204577j
部局名
理学研究科