Exceptional bifurcated chalcogen bonding interaction between Ph2N2O2 and only one σ–hole on XCY (X=S, Se, Te and Y=O, S, Se, Te): a DFT study

Quantum chemical calculations are performed to study the bifurcated chalcogen bonding (BCB) interactions in Ph 2 N 2 O 2 …XCY (X=S, Se, Te and Y=O, S, Se, Te) complexes. The interaction of the only one σ-hole on X atom with two negative regions, which leads to BCB interactions, is exceptionally rema...

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Bibliographic Details
Published in:Theoretical chemistry accounts 2020-10, Vol.139 (10), Article 162
Main Authors: Massahi, Shokofeh, Ghobadi, Masoud, Nikoorazm, Mohsen
Format: Article
Language:English
Subjects:
Atomic/Molecular Structure and Spectra
Bifurcations
Chalcogen bonds
Chemistry
Chemistry and Materials Science
Electron density
Energy value
Inorganic Chemistry
Organic Chemistry
Physical Chemistry
Quantum chemistry
Regular Article
Tellurium
Theoretical and Computational Chemistry
Yttrium
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Summary:Quantum chemical calculations are performed to study the bifurcated chalcogen bonding (BCB) interactions in Ph 2 N 2 O 2 …XCY (X=S, Se, Te and Y=O, S, Se, Te) complexes. The interaction of the only one σ-hole on X atom with two negative regions, which leads to BCB interactions, is exceptionally remarkable. The nature of the BCB interactions is probed by a variety of means, including electrostatic potentials, AIM, NBO, energy decomposition and electron density differences maps. The EDA analysis reveals that the dominant attractive force in X…O chalcogen bonded complexes is the electrostatic energy. The interaction energy values, obtained using the QTAIM-based Espinosa’s approach, provide a relatively distinguishable result than DFT method and EDA analysis reported in this study.
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-020-02669-x