Issue 8, 1987
From the journal:

Journal of the Chemical Society, Perkin Transactions 2

Computational studies on CH/π interactions

Tatsuya Takagi,   Akito Tanaka,   Sanshiro Matsuo,   Hironobu Maezaki,   Mika Tani,   Hideaki Fujiwara  and  Yoshio Sasaki  

Abstract

Intermolecular interactions in CH/π systems have been studied by PCILO and ab initio MO methods to elucidate the origin of the attractive interactions. In the PCILO calculations, the van der Waals molecules of CH4+ C2Hn(n= 2 or 4) were more stable than that of CH4+ C2H6, and the most stable arrangement was such that the carbon atom in methane is shifted from the C2 axis perpendicular to the C–C–H plane of ethene. Ab initio MO results supported this conclusion and showed also that the main contributions to attractive CH/π interactions come from electrostatic and charge-transfer effects. These results were supported by electrostatic-potential maps of C2H4 and C2H6.

About
Cited by
Related
Download options Please wait...

Article information

DOI
https://doi.org/10.1039/P29870001015
Article type
Paper

J. Chem. Soc., Perkin Trans. 2, 1987, 1015-1018

Permissions

Request permissions

Computational studies on CH/π interactions

T. Takagi, A. Tanaka, S. Matsuo, H. Maezaki, M. Tani, H. Fujiwara and Y. Sasaki, J. Chem. Soc., Perkin Trans. 2, 1987, 1015 DOI: 10.1039/P29870001015

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Spotlight

Advertisements