On the Non-Classical Contribution in Lone-Pair-pi Interaction: IQA perspective

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F15%3A00080992" target="_blank" >RIV/00216224:14740/15:00080992 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/C5CP04489H" target="_blank" >http://dx.doi.org/10.1039/C5CP04489H</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/C5CP04489H" target="_blank" >10.1039/C5CP04489H</a>

Result language
angličtina
Original language name
On the Non-Classical Contribution in Lone-Pair-pi Interaction: IQA perspective
Original language description
In the present work the nature of lone-pair?pi interactions between water molecules and a number of pi-rings with different substituents/hetero-atoms in the light of quantum chemical topology approaches is studied. The Quantum Theory of Atoms in Molecules (QTAIM) and Interacting Quantum Atoms (IQA) were employed for distinguishing the role of heteroatoms and electron withdrawing substituents in the complex formation between water and pi-rings. Our IQA study identified three classes of water?pi complexeson the basis of the relative role of electrostatics (classical) and exchange?correlation (non-classical) factors in the interaction energy between the oxygen of water (the lone-pair donor) and the sp2 atoms of the pi-ring, i.e. the primary lp?pi interaction. Considering both the primary and secondary (the rest of interatomic interactions except Owater?pi-ring atoms) interactions demonstrates that the exchange?correlation is the dominant contributor to the binding energy.
Czech name
—
Czech description
—

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
—

Project
Result was created during the realization of more than one project. More information in the Projects tab.
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

Similar results(10)