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Statements

Subject Item
n2:RIV%2F61989592%3A15310%2F12%3A33142570%21RIV13-MSM-15310___
rdf:type
skos:Concept n14:Vysledek
dcterms:description
Various cluster models of graphene and a periodic graphene with two organic electron acceptors (tetracyanoethylene and tetracyanoquinodimethane) were investigated by means of several quantum chemical and molecular mechanical approaches. The benchmark interaction energies of the coronene complexes were calculated at the MP2.5/CBS/6-31G*(0.25) level of theory. The SCS-MI-MP2, BLYP-D3 and, surprisingly, also AMBER showed modest agreement in the absolute as well as relative interaction energies. Consequently, larger complexes were investigated at these lower levels of theory including also DFTB-D. Charge transfer was calculated on the basis of Mulliken and NBO analysis. A high correlation between the interaction energies and charge transfer was observed. Further, vibrational analysis of the complexes revealed the association free energies for the gas phase and aqueous environment at the DFTB-D and AMBER levels. Extensive potential of mean force molecular dynamics simulations were carried out for all of the graphene organic acceptor complexes. The convergence with the graphene model size was observed for the interaction energies as well as for the association free energies, which justifies using a cluster graphene model when the periodic one is not accessible. The role of translational entropy loss upon binding and the solvent contribution were discussed thoroughly. Various cluster models of graphene and a periodic graphene with two organic electron acceptors (tetracyanoethylene and tetracyanoquinodimethane) were investigated by means of several quantum chemical and molecular mechanical approaches. The benchmark interaction energies of the coronene complexes were calculated at the MP2.5/CBS/6-31G*(0.25) level of theory. The SCS-MI-MP2, BLYP-D3 and, surprisingly, also AMBER showed modest agreement in the absolute as well as relative interaction energies. Consequently, larger complexes were investigated at these lower levels of theory including also DFTB-D. Charge transfer was calculated on the basis of Mulliken and NBO analysis. A high correlation between the interaction energies and charge transfer was observed. Further, vibrational analysis of the complexes revealed the association free energies for the gas phase and aqueous environment at the DFTB-D and AMBER levels. Extensive potential of mean force molecular dynamics simulations were carried out for all of the graphene organic acceptor complexes. The convergence with the graphene model size was observed for the interaction energies as well as for the association free energies, which justifies using a cluster graphene model when the periodic one is not accessible. The role of translational entropy loss upon binding and the solvent contribution were discussed thoroughly.
dcterms:title
Adsorption of Organic Electron Acceptors on Graphene-like Molecules: Quantum Chemical and Molecular Mechanical Study Adsorption of Organic Electron Acceptors on Graphene-like Molecules: Quantum Chemical and Molecular Mechanical Study
skos:prefLabel
Adsorption of Organic Electron Acceptors on Graphene-like Molecules: Quantum Chemical and Molecular Mechanical Study Adsorption of Organic Electron Acceptors on Graphene-like Molecules: Quantum Chemical and Molecular Mechanical Study
skos:notation
RIV/61989592:15310/12:33142570!RIV13-MSM-15310___
n14:predkladatel
n15:orjk%3A15310
n3:aktivita
n8:I n8:P
n3:aktivity
I, P(ED2.1.00/03.0058), P(GBP208/12/G016)
n3:cisloPeriodika
48
n3:dodaniDat
n13:2013
n3:domaciTvurceVysledku
n11:2932016
n3:druhVysledku
n7:J
n3:duvernostUdaju
n17:S
n3:entitaPredkladatele
n19:predkladatel
n3:idSjednocenehoVysledku
121152
n3:idVysledku
RIV/61989592:15310/12:33142570
n3:jazykVysledku
n20:eng
n3:klicovaSlova
hydrophobic association; base-pairs; interaction energies; organic electron acceptors; graphene
n3:klicoveSlovo
n6:hydrophobic%20association n6:organic%20electron%20acceptors n6:base-pairs n6:interaction%20energies n6:graphene
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[4846445F25A0]
n3:nazevZdroje
Journal of Physical Chemistry Part C: Nanomaterials and Interfaces
n3:obor
n16:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
4
n3:projekt
n10:ED2.1.00%2F03.0058 n10:GBP208%2F12%2FG016
n3:rokUplatneniVysledku
n13:2012
n3:svazekPeriodika
116
n3:tvurceVysledku
Kolář, Michal Haldar, Susanta Sedlák, Robert Hobza, Pavel
n3:wos
000311921900020
s:issn
1932-7447
s:numberOfPages
9
n12:doi
10.1021/jp3071162
n4:organizacniJednotka
15310