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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F10%3A00352235" target="_blank" >RIV/61388963:_____/10:00352235 - isvavai.cz</a>

Alternative codes found

RIV/61388980:_____/10:00352235

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_x - 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

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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2010

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Volume of the periodical

114

Issue of the periodical within the volume

42

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

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UT code for WoS article

000283106200037

EID of the result in the Scopus database

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