An ab initio study on noble gas inserted halogenated acetylene: HNgCCX (Ng = Kr and Xe; X = halogen).

ABSTRACT: Although HNgCCX (Ng = Kr and Xe; X = F and Cl) have been identified in cryogenic matrices, similar Br and I analogues have not been prepared so far. In this paper, the nature of HNgCCX (Ng = Kr and Xe; X = F, Cl, Br and I) have been investigated by ab initio methods. The main characteristic absorption peak of HNgCCX is the v _H-Ng, which decreases as X varies from F to I. Moreover, the H-Xe bond is stronger than the H-Kr bond. The v _C≡C and v _C-X exhibit red- and blue-shift characters, respectively, especially the C-X bond is abnormal blue-shift halogen bond. AIM results show that the H-Ng bond is essentially covalent bond and the covalent character of H-Xe bond is underestimated, and the trend of the covalent character is C-Cl > C-Br > C-F > C-I. Although H

SUBMITTER: Huang Z 

PROVIDER: S-EPMC5579194 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature