A theoretical exploration of unexpected amineπ interactions

Ting Yang; Juan-Juan An; Xin Wang; De-Yin Wu; Wenbo Chen; John S. Fossey

doi:10.1039/C2CP00025C

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Physical Chemistry Chemical Physics

Issue 30, 2012

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Paper

A theoretical exploration of unexpected amineπ interactions

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

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Corresponding authors

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

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

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

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

DOI: 10.1039/C2CP00025C
Received 04 Jan 2012, Accepted 28 May 2012
First published online 27 Jun 2012

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Counterintuitive amine lone pairπ interactions are computationally revealed by MP2 and CCSD(T) methods, attractive lone pairπ 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 pairπ interaction.