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ID 17048
file
creator
Kohno, Yuji
Saito, Ko
NDC
Chemistry
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.
journal title
Chemical Physics Letters
volume
Volume 378
issue
Issue 5-6
start page
509
end page
515
date of issued
2003-09
publisher
Elsevier
issn
0009-2614
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
author
rights
Copyright (c) 2003 Elsevier Ltd.
relation url
department
Graduate School of Science