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@article{1315462,
author = {Foroutannejad, Cina and Badri, Zahra and Marek, Radek},
article_location = {CAMBRIDGE},
article_number = {45},
doi = {http://dx.doi.org/10.1039/C5CP05777A},
keywords = {anion-pi; bonding; interacting quantum atoms; covalency; exchange-correlation},
language = {eng},
issn = {1463-9076},
journal = {Physical Chemistry Chemical Physics},
title = {Multi-Center Covalency: Revisiting the Nature of Anion-pi Interactions},
url = {http://dx.doi.org/10.1039/C5CP05777A},
volume = {17},
year = {2015}
}
TY - JOUR
ID - 1315462
AU - Foroutannejad, Cina - Badri, Zahra - Marek, Radek
PY - 2015
TI - Multi-Center Covalency: Revisiting the Nature of Anion-pi Interactions
JF - Physical Chemistry Chemical Physics
VL - 17
IS - 45
SP - 30670-30679
EP - 30670-30679
PB - Royal Society of Chemistry
SN - 14639076
KW - anion-pi
KW - bonding
KW - interacting quantum atoms
KW - covalency
KW - exchange-correlation
UR - http://dx.doi.org/10.1039/C5CP05777A
L2 - http://dx.doi.org/10.1039/C5CP05777A
N2 - Exploring the nature of anion–pi bonding by means of the Quantum Theory of Atoms in Molecules (QTAIM) and an energy decomposition scheme on the basis of Interacting Quantum Atoms (IQA) theory led us to conclude that these non-classical interactions benefit from “multi-center covalency” far more than from the electrostatics. Comparing anion–pi systems to closely related covalent anion–sigma complexes reveals that the anion–pi systems benefit from an extensive degree of electron sharing between the anions and all atoms of the pi-rings. Besides, decomposition of the binding energy into classical (electrostatics) and non-classical (exchange–correlation) components demonstrates that in contrast to previous reports, the anion–pi complexes are local minima, if and only if the non-classical contribution to binding energy surpasses that of the electrostatics. This suggests that the stable anion–pi complexes with the anions atop the pi-rings might be prepared with pi-systems that benefit more from the exchange–correlation term, such as extended pi-systems, but not with strong electrostatic pi-receptors. This conclusion is in line with the tendency of strong pi-acids to form the sigma-complexes with more covalent character instead of the pi-complexes.
ER -
FOROUTANNEJAD, Cina, Zahra BADRI a Radek MAREK. Multi-Center Covalency: Revisiting the Nature of Anion-pi Interactions. \textit{Physical Chemistry Chemical Physics}. CAMBRIDGE: Royal Society of Chemistry, 2015, roč.~17, č.~45, s.~30670-30679. ISSN~1463-9076. Dostupné z: https://dx.doi.org/10.1039/C5CP05777A.
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