Why does deuterium substitution lead to the contraction of X···π distance? Origin of the reverse Ubbelohde effect in XH···π interaction
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1633-7 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1633-7 | ||
| 245 | 0 | 0 | |a Why does deuterium substitution lead to the contraction of X···π distance? Origin of the reverse Ubbelohde effect in XH···π interaction |h [Elektronische Daten] |c [Taro Udagawa, Masanori Tachikawa] |
| 520 | 3 | |a The H/D/T geometrical isotope effect (GIE) on XH···π interaction in XH···benzene (X=CH3, OH, and NH2) complexes is analyzed by MP2 level of multi-component molecular orbital calculations, which can take account of nuclear quantum nature. The distances between X atom and center of the benzene ring in XD···benzene and XT···benzene complexes are found to be shorter than that in XH···benzene complex, which shows a different trend in the conventional hydrogen-bonded complexes. Such reverse Ubbelohde effect in XH···benzene complexes is explained by the cooperative effect of two kinds of GIEs: (1) primary GIE on the covalent X-H bond and (2) secondary GIE on the H···π distance. We have clearly revealed that the primary GIE is dominant in the GIE of XH···π complexes. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Geometrical isotope effect (GIE) |2 nationallicence | |
| 690 | 7 | |a XH···π interaction |2 nationallicence | |
| 690 | 7 | |a Ubbelohde effect |2 nationallicence | |
| 690 | 7 | |a Multi-component molecular orbital calculation |2 nationallicence | |
| 690 | 7 | |a Nuclear quantum nature |2 nationallicence | |
| 700 | 1 | |a Udagawa |D Taro |u Department of Chemistry and Biomolecular Science, Faculty of Engineering, Gifu University, Yanagido 1-1, 501-1193, Gifu, Japan |4 aut | |
| 700 | 1 | |a Tachikawa |D Masanori |u Quantum Chemistry Division, Graduate School of Science, Yokohama City University, Seto 22-2, Kanazawa-ku, 236-0027, Yokohama, Japan |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/3(2015-03-01), 1-5 |x 1432-881X |q 134:3<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1633-7 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1633-7 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Udagawa |D Taro |u Department of Chemistry and Biomolecular Science, Faculty of Engineering, Gifu University, Yanagido 1-1, 501-1193, Gifu, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Tachikawa |D Masanori |u Quantum Chemistry Division, Graduate School of Science, Yokohama City University, Seto 22-2, Kanazawa-ku, 236-0027, Yokohama, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/3(2015-03-01), 1-5 |x 1432-881X |q 134:3<1 |1 2015 |2 134 |o 214 | ||