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

Abstract

Abstract. The previously known phenyl(triphenylstannyl)telluride, PhTeSnPh 3 , was prepared by the reaction of triphenyltin chloride, Ph 3 SnCl, 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

Experimental X-ray Electron Density Study of Atomic Charges, Oxidation States, and Inverted Ligand Field in Cu(CF3)4–

“…50 For a nonpolar homonuclear covalent bond, the RJI is 50%, while for a classical dative bond the RJI is above 95%. 51,52 In the case of 1, the RJI is only 81%, clearly showing an increased electron sharing between Cu and its ligands, relative to that of a dative bond. Thus, if we divide the electronic population of 2.04 of the ELF bond basin into atomic parts on the basis of the RJI, we obtain 1.65 electrons on carbon.…”

“…Atoms with large electronegativity have larger contributions to the ELF bond basin electron populations, meaning that most of the ELF bond basins belong to the AIM atomic basin of the electronegative atom . For a nonpolar homonuclear covalent bond, the RJI is 50%, while for a classical dative bond the RJI is above 95%. , In the case of 1 , the RJI is only 81%, clearly showing an increased electron sharing between Cu and its ligands, relative to that of a dative bond. Thus, if we divide the electronic population of 2.04 of the ELF bond basin into atomic parts on the basis of the RJI, we obtain 1.65 electrons on carbon.…”

Understanding the structure of salicyl hydrazone metallocomplexes: crystal structure, AIM and Hirshfeld surface analysis of trichloro-(N-salicylidenebenzoylhydrazinato-N,O,O′)-tin(IV)

“…Until now, the results of topological analysis of tincontaining compounds are limited to two hypothetical stannatranes [22], the complex [Sn(C 7 H 8 ) 3 ] 2+ dication [23], the low-coordinated tin Sn 2 (OCH 2 CH 2 NMe 2 )(OPh) dimer [20], hexacoordinated tin(IV) [24] and phenyl (triphenylstannyl)telluride [25,26]. According to the AIM theory, information on chemical bonding can be obtained analyzing the local minima, maxima, and saddle points of the electron density ρ(r) function.…”