Insight into the structure and bonding of copper(i) iodide clusters and a cluster-based coordination polymer. (2nd October 2019)

• Record Type: Journal Article
• Authors: Sengupta, Turbasu; Dang, Thanh Truong; Chung, Jin Suk; Kang, Sung Gu
• Is Part Of: New journal of chemistry. Volume 43:Number 41(2019)
• Page Start: 16176
• Page End: 16187
• Publication Date: 2019-10-02
• Subjects: Chemistry -- Periodicals; Chimie -- Périodiques; 540
• DOI: 10.1039/c9nj02130b
• Languages: English
• ISSNs: 1144-0546

Abstract

Abstract : The structure and chemical bonding pattern of selected copper(i ) iodide clusters and a cluster-based coordination polymer are investigated using DFT. Abstract : The geometric structure and bonding pattern of selected copper(i ) iodide clusters ([Cu4 I j ] +(4− j ), 2 ≤ j ≤ 8) were understood by density functional theory (DFT). The global minimum structure of each cluster was predicted from first principles and important geometric and electronic properties were evaluated and summarized. A reasonable correlation between the predicted properties and the number of constituent iodine atoms ( j ) was observed. Two different density functionals along with three good quality basis-sets were utilized. In addition, a brief comparison of the structural and bonding pattern of a specific cluster with an experimentally synthesized cluster-based coordination polymer was included based on both the cluster model and periodic DFT calculations.