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On the Nature of Bonding in Lone Pair ...pi-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations

SYSNO ASEP	0327935
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	On the Nature of Bonding in Lone Pair ...pi-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations
Author(s)	Ran, Jiong (UOCHB-X) Hobza, Pavel (UOCHB-X)_{RID, ORCID}
Number of authors	2
Source Title	Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618 Roč. 5, č. 4 (2009), s. 1180-1185
Number of pages	6 s.
Language	eng - English
Country	US - United States
Keywords	lone pair...pi-electron complexes ; nature of bonding ; CCSD(T)/ complete basis set limit calculations
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	IAA400550510 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000265268800058
DOI	10.1021/ct900036y
Annotation	Abstract: The nature of the stabilization in lone pair ...pi-electron complexes was investigated using the highly accurate CCSD(T) method based on the complete basis set limit, as well as theDFT-SAPTperturabativemethod.Specifically,westudiedvariousstructures ofbenzene ... water, benzene ... dimethylether, and 1,2,4,5-tetracyanobenzene ... water complexes. The lone pair ...pi- electron interactions between an unsubstituted aromatic ring and a water molecule are repulsive in the whole range of vertical distances. Partial stabilization results by rotating the water molekule by 90(with the water and aromatic ring being localized in parallel planes) or by decreasing the negative charge at oxygen and simultaneously increasing the polarizability of the system, which provides stabilization even for genuine lone pair ...pi-electron interactions. In these cases, a substantial part of the stabilization stems from dispersion energy.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2010

Number of the records: 1