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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F11%3A00389821%21RIV13-AV0-61388963
rdf:type
n8:Vysledek skos:Concept
dcterms:description
Weak, medium, and strong charge-transfer (CT) complexes containing various electron donors (C(2)H(4), C(2)H(2), NH(3), NMe(3), HCN, H(2)O) and acceptors (F(2), Cl(2), BH(3), SO(2)) were investigated at the CCSD(T)/complete basis set (CBS) limit. The nature of the stabilization for these CT complexes was evaluated on the basis of perturbative NBC calculations and DFT-SAPT/CBS calculations. The structure of all of the complexes was determined by the counterpoise-corrected gradient optimization performed at the MP2/cc-pVTZ level, and most of complexes possess a linear-like contact structure. The total stabilization energies lie between 1 and 55 kcal/mol and the strongest complexes contain BH3 as an electron acceptor. When ordering the electron donors and electron acceptors on the basis of these energies, we obtain the same order as that based on the perturbative E2 charge-transfer energies, which provides evidence that the charge-transfer term is the dominant energy contribution. The CCSD(T) correction term, defined as the difference between the CCSD(T) and MP2 interaction energies, is mostly small, which allows the investigation of the CT complexes of this type at the %22cheap%22 MP2/CBS level. In the case of weak and medium CT complexes (with stabilization energy smaller than about 15 kcal/mol), the dominant stabilization originates in the electrostatic term; the dispersion as well as induction and delta(HF) terms covering the CT energy contribution are, however, important as well. For strong CT complexes, induction energy is the second (after electrostatic) most important energy term. The role of the induction and delta(HF) terms is unique and characteristic for CT complexes. For all CT complexes, the CCSD(T)/CBS and DFT-SAPT/CBS stabilization energies are comparable, and surprisingly, it is true even for very strong CT complexes with stabilization energy close to 50 kcal/mol characteristic by substantial charge transfer (more than 0.3 e). Weak, medium, and strong charge-transfer (CT) complexes containing various electron donors (C(2)H(4), C(2)H(2), NH(3), NMe(3), HCN, H(2)O) and acceptors (F(2), Cl(2), BH(3), SO(2)) were investigated at the CCSD(T)/complete basis set (CBS) limit. The nature of the stabilization for these CT complexes was evaluated on the basis of perturbative NBC calculations and DFT-SAPT/CBS calculations. The structure of all of the complexes was determined by the counterpoise-corrected gradient optimization performed at the MP2/cc-pVTZ level, and most of complexes possess a linear-like contact structure. The total stabilization energies lie between 1 and 55 kcal/mol and the strongest complexes contain BH3 as an electron acceptor. When ordering the electron donors and electron acceptors on the basis of these energies, we obtain the same order as that based on the perturbative E2 charge-transfer energies, which provides evidence that the charge-transfer term is the dominant energy contribution. The CCSD(T) correction term, defined as the difference between the CCSD(T) and MP2 interaction energies, is mostly small, which allows the investigation of the CT complexes of this type at the %22cheap%22 MP2/CBS level. In the case of weak and medium CT complexes (with stabilization energy smaller than about 15 kcal/mol), the dominant stabilization originates in the electrostatic term; the dispersion as well as induction and delta(HF) terms covering the CT energy contribution are, however, important as well. For strong CT complexes, induction energy is the second (after electrostatic) most important energy term. The role of the induction and delta(HF) terms is unique and characteristic for CT complexes. For all CT complexes, the CCSD(T)/CBS and DFT-SAPT/CBS stabilization energies are comparable, and surprisingly, it is true even for very strong CT complexes with stabilization energy close to 50 kcal/mol characteristic by substantial charge transfer (more than 0.3 e).
dcterms:title
on the Nature of Stabilization in Weak, Medium, and Strong Charge-Transfer Complexes: CCSD(T)/CBS and SAPT Calculations on the Nature of Stabilization in Weak, Medium, and Strong Charge-Transfer Complexes: CCSD(T)/CBS and SAPT Calculations
skos:prefLabel
on the Nature of Stabilization in Weak, Medium, and Strong Charge-Transfer Complexes: CCSD(T)/CBS and SAPT Calculations on the Nature of Stabilization in Weak, Medium, and Strong Charge-Transfer Complexes: CCSD(T)/CBS and SAPT Calculations
skos:notation
RIV/61388963:_____/11:00389821!RIV13-AV0-61388963
n8:predkladatel
n9:ico%3A61388963
n3:aktivita
n12:P n12:Z
n3:aktivity
P(LC512), Z(AV0Z40550506)
n3:cisloPeriodika
34
n3:dodaniDat
n16:2013
n3:domaciTvurceVysledku
n15:2401312 n15:2932016
n3:druhVysledku
n4:J
n3:duvernostUdaju
n13:S
n3:entitaPredkladatele
n19:predkladatel
n3:idSjednocenehoVysledku
218238
n3:idVysledku
RIV/61388963:_____/11:00389821
n3:jazykVysledku
n5:eng
n3:klicovaSlova
interaction energies; cells; DNA
n3:klicoveSlovo
n10:cells n10:DNA n10:interaction%20energies
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[0EF7C8D18749]
n3:nazevZdroje
Journal of Physical Chemistry A
n3:obor
n17:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
3
n3:projekt
n18:LC512
n3:rokUplatneniVysledku
n16:2011
n3:svazekPeriodika
115
n3:tvurceVysledku
Hobza, Pavel Sedlák, Robert Karthikeyan, S.
n3:wos
000294146400011
n3:zamer
n14:AV0Z40550506
s:issn
1089-5639
s:numberOfPages
7
n6:doi
10.1021/jp1112476