Albert S. Lundemba¹, Dikima D. Bibelayi¹, Philippe V. Tsalu², Peter A. Wood³, Jason Cole³, Jean S. Kayembe¹, Zephirin G. Yav^1*

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¹ Department of Chemistry, University of Kinshasa, Kinshasa XI, The Democratic Republic of Congo.
² AIT-Austrian Institute of Technology, Vienna, Austria.
³ The Cambridge Crystallographic Data Centre, Cambridge, UK.
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Abstract: Growing interest in non-covalent interactions involving chalcogen atoms has been ascribed to their importance in crystal engineering, molecular recognition and macromolecular edifices. The present study is dealing with chalcogen bonds involving divalent Sulphur, Selenium and Tellurium atoms, acting as sigma-hole donors, in small-molecule compounds using the Cambridge Structural Database (CSD) in conjunction with ab initio calculations. Results derived from CSD surveys and computational study revealed that nucleophiles formed complexes with the chalcogen-bond donors R1-X-R2 (X = S, Se or Te). The main forces stabilizing the complexes were chalcogen bonds, enhanced by dispersion interactions. Complexation pattern and energetics show that nucleophile bonding at divalent S, Se and Te atoms is a relatively strong and directed interaction. The bond consists of a charge transfer from a nucleophile atom lone pair to an X-R1 or X-R2 antibonding orbital.

Keywords: Chalcogen Bond, CSD, Ab Initio Calculation, Interaction Geometry, Interaction Energy

Cite this paper: Lundemba, A. , Bibelayi, D. , Tsalu, P. , Wood, P. , Cole, J. , Kayembe, J. and Yav, Z. (2021) Chalcogen Bonds in Small-Organic Molecule Compounds Derived from the Cambridge Structural Database (CSD). Crystal Structure Theory and Applications, 10, 57-69. doi: 10.4236/csta.2021.104005.

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