Multi-Center Covalency: Revisiting the Nature of Anion-pi Interactions

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F15%3A00084446" target="_blank" >RIV/00216224:14740/15:00084446 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/C5CP05777A" target="_blank" >http://dx.doi.org/10.1039/C5CP05777A</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/C5CP05777A" target="_blank" >10.1039/C5CP05777A</a>

Result language
angličtina
Original language name
Multi-Center Covalency: Revisiting the Nature of Anion-pi Interactions
Original language description
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 anionsand 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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/ED1.1.00%2F02.0068" target="_blank" >ED1.1.00/02.0068: Central european institute of technology</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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