Laser Spectroscopic and Theoretical Studies of Encapsulation Complexes of Calix[4]arene
Journal of Physical Chemistry A 115 巻 40 号
10846-10853 頁
2011-10-13 発行
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| ファイル情報(添付) | |
| タイトル ( eng ) |
Laser Spectroscopic and Theoretical Studies of Encapsulation Complexes of Calix[4]arene
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| 作成者 |
Kaneko Shohei
Aprà Edoardo
Xantheas Sotiris S.
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| 収録物名 |
Journal of Physical Chemistry A
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| 巻 | 115 |
| 号 | 40 |
| 開始ページ | 10846 |
| 終了ページ | 10853 |
| 抄録 |
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.
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| 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).
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| NDC分類 |
化学 [ 430 ]
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| 言語 |
英語
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| 資源タイプ | 学術雑誌論文 |
| 出版者 |
American Chemical Society
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| 発行日 | 2011-10-13 |
| 権利情報 |
Copyright (c) 2011 American Chemical Society
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| 出版タイプ | Author’s Original（十分な品質であるとして、著者から正式な査読に提出される版） |
| アクセス権 | オープンアクセス |
| 収録物識別子 |
[ISSN] 1089-5639
[DOI] 10.1021/jp204577j
[DOI] http://dx.doi.org/10.1021/jp204577j
～の異版である
[PMID] 21875067
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