Chalcogen Bonds in Small-Organic Molecule Compounds Derived from the Cambridge Structural Database (CSD)  

作　　者：Albert S. Lundemba Dikima D. Bibelayi Philippe V. Tsalu Peter A. Wood Jason Cole Jean S. Kayembe Zephirin G. Yav Albert S. Lundemba;Dikima D. Bibelayi;Philippe V. Tsalu;Peter A. Wood;Jason Cole;Jean S. Kayembe;Zephirin G. Yav(Department of Chemistry, University of Kinshasa, Kinshasa XI, The Democratic Republic of Congo;AIT-Austrian Institute of Technology, Vienna, Austria;The Cambridge Crystallographic Data Centre, Cambridge, UK)

机构地区：[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

出　　处：《Crystal Structure Theory and Applications》2021年第4期57-69,共13页晶体结构理论与应用（英文）

摘　　要：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.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.

关 键 词：Chalcogen Bond CSD Ab Initio Calculation Interaction Geometry Interaction Energy 

分 类 号：O62[理学—有机化学]