Issue 30, 2012
From the journal:

Physical Chemistry Chemical Physics

A theoretical exploration of unexpected amine⋯π interactions†

Ting Yang,a   Juan-Juan An,a   Xin Wang,*a   De-Yin Wu,b   Wenbo Chenc  and  John S. Fossey*c  

* Corresponding authors

a College of Chemistry, Sichuan University, Chengdu, China
E-mail: wangxin@scu.edu.cn
Tel: +86 28 5412800

b State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China

c School of Chemistry, University of Birmingham, Edgbaston, Birmingham, UK
E-mail: j.s.fossey@bham.ac.uk
Tel: +44 (0)121 4148907

Abstract

Counterintuitive amine lone pair⋯π interactions are computationally revealed by MP2 and CCSD(T) methods, attractive lone pair⋯π interactions are observed when the lone pair of nitrogen points toward the π system. Symmetry adapted perturbation theory (SAPT) calculations and atoms in molecules (AIM) analyses were performed and the origin of the calculated attractive interaction between nitrogen lone pairs and π rings is discussed. Dispersion effects were revealed to play a crucial role in the attractive lone pair⋯π interaction.

Graphical abstract: A theoretical exploration of unexpected amine⋯π interactions

About
Cited by
Related
Download options Please wait...

Supplementary files

Article information

DOI
https://doi.org/10.1039/C2CP00025C
Article type
Paper
Submitted
04 Jan 2012
Accepted
28 May 2012
First published
27 Jun 2012

Phys. Chem. Chem. Phys., 2012,14, 10747-10753

Permissions

Request permissions

A theoretical exploration of unexpected amine⋯π interactions

T. Yang, J. An, X. Wang, D. Wu, W. Chen and J. S. Fossey, Phys. Chem. Chem. Phys., 2012, 14, 10747 DOI: 10.1039/C2CP00025C

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.

Social activity

Spotlight

Advertisements