On the Nature of the Stabilization of Benzene...Dihalogen and Benzene...Dinitrogen Complexes: CCSD(T)/CBS and DFT-SAPT Calculations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00370700" target="_blank" >RIV/61388963:_____/11:00370700 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/cphc.201100455" target="_blank" >http://dx.doi.org/10.1002/cphc.201100455</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/cphc.201100455" target="_blank" >10.1002/cphc.201100455</a>

Result language
angličtina
Original language name
On the Nature of the Stabilization of Benzene...Dihalogen and Benzene...Dinitrogen Complexes: CCSD(T)/CBS and DFT-SAPT Calculations
Original language description
The structure and stabilization energies of benzene (and methylated benzenes)-X2 (X=F, Cl, Br, N) complexes were investigated by performing CCSD(T)/complete basis set limit and density functional theory/symmetry-adapted perturbation theory (DFT-SAPT) calculations. The global minimum of the benzene-dihalogen complexes corresponds to the T-shaped structure, whereas that of benzene-dinitrogen corresponds to the sandwich one. The different binding motifs of these complexes arise from the different quadrupole moments of dihalogens and dinitrogen. The different sign of the quadrupole moments of these diatomics is explained based on the electrostatic potential (ESP). Whereas all dihalogens, including difluorine, possess a positive sigma hole, such a positivearea of the ESP is completely missing in the case of dinitrogen. Moreover, benzene-X(2) (X=Br, Cl) electrostatic, dispersion, induction, and delta(HartreeFock) energies, we recapitulate that the former complexes are stabilized mainly by d
Czech name
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Czech description
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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
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Project
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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