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

作者机构：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 

出 版 物：《Crystal Structure Theory and Applications》 (晶体结构理论与应用（英文）)

年 卷 期：2021年第10卷第4期

页      面：57-69页

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

主　　题：Chalcogen Bond CSD Ab Initio Calculation Interaction Geometry Interaction Energy 

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.