The role of the sigma-holes in stability of non-bonded chalcogenide···benzene interactions: the ground and excited states
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F18%3A00489321" target="_blank" >RIV/61388963:_____/18:00489321 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15310/18:73591643
Result on the web
<a href="http://dx.doi.org/10.1039/c7cp05537d" target="_blank" >http://dx.doi.org/10.1039/c7cp05537d</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c7cp05537d" target="_blank" >10.1039/c7cp05537d</a>
Alternative languages
Result language
angličtina
Original language name
The role of the sigma-holes in stability of non-bonded chalcogenide···benzene interactions: the ground and excited states
Original language description
The stability of the T-shaped and stacked complexes of benzene with methanethial (CH2S) and methaneselone (CH2Se) and their difluoro-, dichloro-, dibromo-derivatives is investigated in their ground and first electronic excited states by means of the SCS-ADC(2) method. The origin of the stabilization in the ground state is discussed based on the results of calculations performed using the DFT-SAPT method. Calculations show that the stability of the T-shaped conformers increases upon electronic excitation, while it decreases for most of the stacked conformers. Both effects are explained by the changes in the electrostatic potential (ESP) of isolated monomers upon the electronic excitation.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA16-16959S" target="_blank" >GA16-16959S: Theoretical Description of the Excited states of Covalently and Non-covalently Functionalized Graphenes</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
20
Issue of the periodical within the volume
1
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
299-306
UT code for WoS article
000418374800033
EID of the result in the Scopus database
2-s2.0-85039428417