Počet záznamů: 1
The role of the sigma-holes in stability of non-bonded chalcogenide···benzene interactions: the ground and excited states
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SYSNO ASEP 0489321 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název The role of the sigma-holes in stability of non-bonded chalcogenide···benzene interactions: the ground and excited states Tvůrce(i) Sedlák, Robert (UOCHB-X) RID
Eyrilmez, Saltuk M. (UOCHB-X) ORCID, RID
Hobza, Pavel (UOCHB-X) RID, ORCID
Nachtigallová, Dana (UOCHB-X) RID, ORCIDZdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 20, č. 1 (2018), s. 299-306Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova Cambridge Structural Database ; correlated molecular calculations ; Gaussian basis sets Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP GA16-16959S GA ČR - Grantová agentura ČR Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000418374800033 EID SCOPUS 85039428417 DOI 10.1039/c7cp05537d Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2019
Počet záznamů: 1