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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F11%3A00370700%21RIV12-AV0-61388963
rdf:type
n11:Vysledek skos:Concept
dcterms: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 positive area 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 dispersion energy, followed by electrostatic energy, whereas the latter complexes are stabilized mostly by the dispersion interaction. The charge-transfer energy of benzene-dibromine complexes, and surprisingly, also of methylated benzenes-dibromine complexes is only moderate, and thus, not responsible for their stabilization. Benzene-dichlorine and benzene-dibromine complexes can thus be characterized merely as complexes with a halogen bond rather than as charge-transfer complexes. 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 positive area 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 dispersion energy, followed by electrostatic energy, whereas the latter complexes are stabilized mostly by the dispersion interaction. The charge-transfer energy of benzene-dibromine complexes, and surprisingly, also of methylated benzenes-dibromine complexes is only moderate, and thus, not responsible for their stabilization. Benzene-dichlorine and benzene-dibromine complexes can thus be characterized merely as complexes with a halogen bond rather than as charge-transfer complexes.
dcterms:title
On the Nature of the Stabilization of Benzene...Dihalogen and Benzene...Dinitrogen Complexes: CCSD(T)/CBS and DFT-SAPT Calculations On the Nature of the Stabilization of Benzene...Dihalogen and Benzene...Dinitrogen Complexes: CCSD(T)/CBS and DFT-SAPT Calculations
skos:prefLabel
On the Nature of the Stabilization of Benzene...Dihalogen and Benzene...Dinitrogen Complexes: CCSD(T)/CBS and DFT-SAPT Calculations On the Nature of the Stabilization of Benzene...Dihalogen and Benzene...Dinitrogen Complexes: CCSD(T)/CBS and DFT-SAPT Calculations
skos:notation
RIV/61388963:_____/11:00370700!RIV12-AV0-61388963
n11:predkladatel
n12:ico%3A61388963
n3:aktivita
n18:Z n18:P
n3:aktivity
P(LC512), Z(AV0Z40550506)
n3:cisloPeriodika
17
n3:dodaniDat
n10:2012
n3:domaciTvurceVysledku
n15:2932016 n15:2401312
n3:druhVysledku
n20:J
n3:duvernostUdaju
n16:S
n3:entitaPredkladatele
n13:predkladatel
n3:idSjednocenehoVysledku
218240
n3:idVysledku
RIV/61388963:_____/11:00370700
n3:jazykVysledku
n6:eng
n3:klicovaSlova
charge transfer; computational chemistry; density functional theory; halogen bonds; noncovalent interactions
n3:klicoveSlovo
n4:computational%20chemistry n4:charge%20transfer n4:density%20functional%20theory n4:halogen%20bonds n4:noncovalent%20interactions
n3:kodStatuVydavatele
DE - Spolková republika Německo
n3:kontrolniKodProRIV
[42824A07027F]
n3:nazevZdroje
ChemPhysChem
n3:obor
n17:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
3
n3:projekt
n14:LC512
n3:rokUplatneniVysledku
n10:2011
n3:svazekPeriodika
12
n3:tvurceVysledku
Sedlák, Robert Munusamy, E. Hobza, Pavel
n3:wos
000297693200021
n3:zamer
n9:AV0Z40550506
s:issn
1439-4235
s:numberOfPages
9
n7:doi
10.1002/cphc.201100455