On the Nature of Bonding in Synthetic Charged Molecular Alloy [P₇ZnP₇]^4- Cluster and Its Relevant [P₇]^3- Zintl Ion.

ABSTRACT: Charged molecular alloys and Zintl ions are of interest in synthetic chemistry. However, their chemical bonding has seldom been elucidated using modern quantum chemistry tools. Herein, we report on in-depth chemical bonding analyses for a charged molecular alloy C ₂ [P₇ZnP₇]^4- cluster and its relevant Zintl ion C _3v [P₇]^3- ligand, making use of electronic structure calculations at PBE0/def2-TZVP level, natural bond orbital and orbital composition analyses, canonical molecular orbitals, and adaptive natural density partitioning (AdNDP). The computational data show that C _3v [P₇]^3- Zintl ion has three isolated, negatively charged, bridging P sites.

SUBMITTER: You XR 

PROVIDER: S-EPMC6645155 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature