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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LC512" target="_blank" >LC512: Centrum biomolekul a komplexních molekulových systémů</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

ChemPhysChem

ISSN

1439-4235

e-ISSN

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Svazek periodika

12

Číslo periodika v rámci svazku

17

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

9

Strana od-do

3253-3261

Kód UT WoS článku

000297693200021

EID výsledku v databázi Scopus

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