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

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Abstract

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-ADC2 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.

Graphical abstract: The role of the σ-holes in stability of non-bonded chalcogenide⋯benzene interactions: the ground and excited states

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Publication details

The article was received on 14 Aug 2017, accepted on 23 Nov 2017 and first published on 23 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP05537D
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    The role of the σ-holes in stability of non-bonded chalcogenide⋯benzene interactions: the ground and excited states

    R. Sedlak, S. M. Eyrilmez, P. Hobza and D. Nachtigallova, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C7CP05537D

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