BADRI, Zahra, Cina FOROUTANNEJAD, Jiří KOZELKA and Radek MAREK. On the Non-Classical Contribution in Lone-Pair-pi Interaction: IQA perspective. Physical Chemistry Chemical Physics. Cambridge: Royal Society of Chemistry, 2015, vol. 17, No 39, p. 26183-26190. ISSN 1463-9076. doi:10.1039/C5CP04489H.
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Basic information
Original name On the Non-Classical Contribution in Lone-Pair-pi Interaction: IQA perspective
Authors BADRI, Zahra (364 Islamic Republic of Iran, belonging to the institution), Cina FOROUTANNEJAD (364 Islamic Republic of Iran, belonging to the institution), Jiří KOZELKA (250 France, belonging to the institution) and Radek MAREK (203 Czech Republic, guarantor, belonging to the institution).
Edition Physical Chemistry Chemical Physics, Cambridge, Royal Society of Chemistry, 2015, 1463-9076.
Other information
Original language English
Type of outcome Article in a journal
Field of Study 10403 Physical chemistry
Country of publisher United Kingdom of Great Britain and Northern Ireland
Confidentiality degree is not subject to a state or trade secret
WWW DOI: 10.1039/C5CP04489H
Impact factor Impact factor: 4.449
RIV identification code RIV/00216224:14740/15:00080992
Organization unit Central European Institute of Technology
UT WoS 000362291300057
Keywords in English interaction energy; LP-pi; IQA; QTAIM; exchange-correlation
Tags rivok
Tags International impact, Reviewed
Changed by Changed by: Martina Prášilová, učo 342282. Changed: 10. 3. 2016 11:46.
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 complexes on 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. This proves a non-negligible contribution of non-classical factors in the stabilization of the lone-pair–pi complexes. However, in spite of a relatively large contribution of the exchange–correlation, this part of the interaction energy is virtually counterbalanced by the deformation energy, i.e. the increase in atomic kinetic energy upon complexation. This finding clarifies why water–pi interactions can be modelled by simple electrostatics without the need to invoke quantum effects.
ED1.1.00/02.0068, research and development projectName: CEITEC - central european institute of technology
GA14-14654S, research and development projectName: Studium fyzikální podstaty interakcí lone-pair-pi v biomolekulárních systémech. Role interakcí lone-pair-pi při stabilizaci proteinu Engrailed (Acronym: Lone-pair-pi interactions)
Investor: Czech Science Foundation
4SGA8546, interní kód MUName: Towards the graphene selective receptors: the role of electric field in non-covalent interactions (Acronym: GrapheneReceptor)
Investor: South-Moravian Region, Incoming grants
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