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Interactions of Boranes and Carboranes with Aromatic Systems: CCSD(T) Complete Basis Set Calculations and DFT-SAPT Analysis of Energy Components

SYSNO ASEP	0352235
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Interactions of Boranes and Carboranes with Aromatic Systems: CCSD(T) Complete Basis Set Calculations and DFT-SAPT Analysis of Energy Components
Author(s)	Sedlák, Robert (UOCHB-X)_RID Fanfrlík, Jindřich (UOCHB-X)_{RID, ORCID} Hnyk, Drahomír (UACH-T)_{SAI, RID, ORCID} Hobza, Pavel (UOCHB-X)_{RID, ORCID} Lepšík, Martin (UOCHB-X)_{RID, ORCID}
Number of authors	5
Source Title	Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639 Roč. 114, č. 42 (2010), s. 11304-11311
Number of pages	8 s.
Language	eng - English
Country	US - United States
Keywords	noncovalent complex ; carborane cage ; dispersion
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	1M0508 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	IAAX00320901 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
	AV0Z40320502 - UACH-T (2005-2011)
UT WOS	000283106200037
DOI	10.1021/jp104411x
Annotation	The CCSD(T)/(CBS) interaction energy for the diborane...benzene complex in a stacking geometry exhibiting a B2H...pi hydrogen bond was calculated to be -4.0 kcal.mol-1. The DFTSAPT/ CBS approach, which reproduce the CCSD(T)/CBS data asserted that the stabilizing component was dispersion, followed by electrostatics. Furthermore, the CB11H12 -...benzene complex exhibited two minima: the first stacked above the plane of the benzene ring with a C-H...pi hydrogen bond and the second planar, in which the carborane cage bound to benzene via five B-H...H-C dihydrogen bonds. The DFT-SAPT/CBS calculations revealed that binding motifs were stabilized by dispersion followed by electrostatic terms, with the planar complex being 1.4 kcal.mol-1 more stable than the stacked one. The dianionic B12H12 2- interacted with benzene only in the planar geometry, similarly as smaller anions do. The stabilization energy was composed of dispersion and slightly smaller electrostatic and induction terms.
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	2011

Number of the records: 1