Molecular orbital calculations of the substituent effect on intermolecular CH/π interaction in C2H3X-C6H6 complexes (X=H, F, Cl, Br, and OH)
Chemical Physics Letters Volume 378 Issue 5-6
Page 509-515
published_at 2003-09
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| File | |
| Title ( eng ) |
Molecular orbital calculations of the substituent effect on intermolecular CH/π interaction in C2H3X-C6H6 complexes (X=H, F, Cl, Br, and OH)
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| Creator |
Kohno Yuji
Saito Ko
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| Source Title |
Chemical Physics Letters
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| Volume | 378 |
| Issue | 5-6 |
| Start Page | 509 |
| End Page | 515 |
| Abstract |
The effect of a substituent group in dimeric complexes of benzene with ethylene and its four derivatives on the intermolecular CH/π interaction was studied theoretically. The hydrogen-bonding nature of the CH/π interaction is confirmed by the bond critical point analysis within the atoms-in-molecules (AIM) theory. It has been found that the CH ・・・ π access angle depends on the exchange repulsion and the induction effect from the substituent group. The effect of the CT interaction by the substituent group is energetically insignificant. However, the charge density can be varied by substitution, and this contribution cannot be ignored.
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| NDC |
Chemistry [ 430 ]
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| Language |
eng
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| Resource Type | journal article |
| Publisher |
Elsevier
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| Date of Issued | 2003-09 |
| Rights |
Copyright (c) 2003 Elsevier Ltd.
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| Publish Type | Author’s Original |
| Access Rights | open access |
| Source Identifier |
[ISSN] 0009-2614
[DOI] 10.1016/S0009-2614(03)01173-4
[NCID] AA00602122
[DOI] http://dx.doi.org/10.1016/S0009-2614(03)01173-4
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