Molecular Structure and Real-Space Bonding Descriptors (AIM, ELI-D) of Phenyl(triphenylstannyl)telluride

• Published in: Zeitschrift für anorganische und allgemeine Chemie (1950) Vol. 639; no. 12-13; pp. 2129 - 2133
• Main Authors: Beckmann, Jens, Heinrich, Darina, Mebs, Stefan
• Format: Journal Article
• Language: English; German
• Published: Weinheim WILEY-VCH Verlag 01.10.2013; WILEY‐VCH Verlag; Wiley Subscription Services, Inc
• Subjects: Density functional calculations; Molecular structure; Tellurium; Tin; X-ray diffraction
• ISSN: 0044-2313; 1521-3749
• DOI: 10.1002/zaac.201300271

The previously known phenyl(triphenylstannyl)telluride, PhTeSnPh3, was prepared by the reaction of triphenyltin chloride, Ph3SnCl, with sodium phenyltellurolate, Na(TePh), in liquid ammonia. The molecular structure established by X‐ray crystallography and by geometry optimization at the DFT/B3PW91/TZ level of theory was used for calculations of real‐space bonding descriptors derived from an atoms‐in‐molecules (AIM) analysis of the theoretically calculated electron density. In addition, the electron localizability indicator (ELI‐D) was derived from the corresponding pair density and the Raub‐Jansen‐Index (RJI) was determined.