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Issue 30, 2012
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A theoretical exploration of unexpected amine⋯π interactions

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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

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Publication details

The article was received on 04 Jan 2012, accepted on 28 May 2012 and first published on 27 Jun 2012


Article type: Paper
DOI: 10.1039/C2CP00025C
Citation: Phys. Chem. Chem. Phys., 2012,14, 10747-10753
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    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

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