A theoretical exploration of unexpected amine⋯π interactions

T. Yang; J.-J. An; X. Wang; D.-Y. Wu; W. Chen; J.S. Fossey

doi:10.1039/c2cp00025c

A theoretical exploration of unexpected amine⋯π interactions

T. Yang, J.-J. An, X. Wang, D.-Y. Wu, W. Chen, J.S. Fossey

Chemistry

Research output: Contribution to journal › Article › peer-review

15 Citations (Scopus)

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. © 2012 the Owner Societies.

Original language	English
Pages (from-to)	10747-10753
Number of pages	7
Journal	Physical Chemistry Chemical Physics
Volume	14
Issue number	30
DOIs	https://doi.org/10.1039/c2cp00025c
Publication status	Published - 14 Aug 2012

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AU - Fossey, J.S.

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AB - 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. © 2012 the Owner Societies.

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A theoretical exploration of unexpected amine⋯π interactions

Abstract

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