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

• 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
• ISSN: 1432-881X; 1432-2234
• DOI: 10.1007/s00214-020-02669-x

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.