The role of the sigma-holes in stability of non-bonded chalcogenide···benzene interactions: the ground and excited states

0489321 - ÚOCHB 2019 RIV GB eng J - Článek v odborném periodiku
Sedlák, Robert - Eyrilmez, Saltuk M. - Hobza, Pavel - Nachtigallová, Dana
The role of the sigma-holes in stability of non-bonded chalcogenide···benzene interactions: the ground and excited states.
Physical Chemistry Chemical Physics. Roč. 20, č. 1 (2018), s. 299-306. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA ČR(CZ) GA16-16959S
Institucionální podpora: RVO:61388963
Klíčová slova: Cambridge Structural Database * correlated molecular calculations * Gaussian basis sets
Obor OECD: Physical chemistry
Impakt faktor: 3.567, rok: 2018

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.
Trvalý link: http://hdl.handle.net/11104/0283763