A theoretical exploration of unexpected amine⋯π interactions

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A theoretical exploration of unexpected amine⋯π interactions. / Yang, T.; An, J.-J.; Wang, X.; Wu, D.-Y.; Chen, W.; Fossey, J.S.

In: Physical Chemistry Chemical Physics, Vol. 14, No. 30, 14.08.2012, p. 10747-10753.

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Yang, T. ; An, J.-J. ; Wang, X. ; Wu, D.-Y. ; Chen, W. ; Fossey, J.S. / A theoretical exploration of unexpected amine⋯π interactions. In: Physical Chemistry Chemical Physics. 2012 ; Vol. 14, No. 30. pp. 10747-10753.

Bibtex

@article{7d2466cc294145d39c4231de30f57e07,
title = "A theoretical exploration of unexpected amine⋯π interactions",
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. {\textcopyright} 2012 the Owner Societies.",
author = "T. Yang and J.-J. An and X. Wang and D.-Y. Wu and W. Chen and J.S. Fossey",
year = "2012",
month = aug,
day = "14",
doi = "10.1039/c2cp00025c",
language = "English",
volume = "14",
pages = "10747--10753",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "30",

}

RIS

TY - JOUR

T1 - A theoretical exploration of unexpected amine⋯π interactions

AU - Yang, T.

AU - An, J.-J.

AU - Wang, X.

AU - Wu, D.-Y.

AU - Chen, W.

AU - Fossey, J.S.

PY - 2012/8/14

Y1 - 2012/8/14

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-84863883949&partnerID=8YFLogxK

U2 - 10.1039/c2cp00025c

DO - 10.1039/c2cp00025c

M3 - Article

C2 - 22739353

VL - 14

SP - 10747

EP - 10753

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 30

ER -