Time-dependent density functional theory study on excited-state dihydrogen bonding O-H···H-Ge of the dihydrogen-bonded phenol-triethylgermanium complex
© 2010 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 31(2010), 16 vom: 15. Dez., Seite 2853-8 |
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| Auteur principal: | |
| Autres auteurs: | , , , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2010
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article Organometallic Compounds Phenols Germanium 00072J7XWS Hydrogen 7YNJ3PO35Z |
| Résumé: | © 2010 Wiley Periodicals, Inc. Intermolecular dihydrogen bond O-H···H-Ge in the electronically excited state of the dihydrogen-bonded phenol-triethylgermanium (TEGH) complex was studied theoretically using time-dependent density functional theory. Analysis of the frontier molecular orbitals revealed a locally excited S(1) state in which only the phenol moiety is electronically excited. In the predicted infrared spectrum of the dihydrogen-bonded phenol-TEGH complex, the O-H stretching vibrational mode shifts to a lower frequency in the S(1) state in comparison with that in ground state. The Ge-H stretching vibrational mode demonstrates a relatively smaller redshift than the O-H stretching vibrational mode. Upon electronic excitation to the S(1) state, the O-H and Ge-H bonds involved in the dihydrogen bond both get lengthened, whereas the C-O bond is shortened. With an increased binding energy, the calculated H···H distance significantly decreases in the S(1) state. Thus, the intermolecular dihydrogen bond O-H···H-Ge of the dihydrogen-bonded phenol-TEGH complex becomes stronger in the electronically excited state than that in the ground state |
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| Description: | Date Completed 27.01.2011 Date Revised 21.11.2013 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21579 |