Theoretical calculation of the crystal structures of tetraphenyl compounds of methane, silicon, tin and lead

Abstract

The molecular and crystal structures of C(C6H5)4, Si(C6H5)4, Sn(C6Hs)4 and Pb(C6Hs)4 have been determined by conformational analyses and lattice energy calculations. The molecular conformations and crystal structures correspond to the potential energy minima• The structure of Sn(C6Hs)4 is in good agreement with that determined experimentally by the X-ray method•

A refinement of the crystal structure of tetraphenylmethane: three independent redeterminations

“…Because of their relative simplicity, these structures have been the object of a theoretical calculation aimed at predicting both the intramolecular geometry and the intermolecular packing (Ahmed, Kitaigorodsky & Mirskaya, 1971). The obvious deficiencies of an early two-dimensional crystal-structure analysis by Sumsion & McLachlan (1950) led three groups to decide simultaneously to refine the structure of C(C6H5)4 using modern techniques of X-ray single-crystal diffractometry and computing.…”

A procedure for obtaining energy parameters from crystal packing

“…This possibility, and the success of such calculations, are of obvious importance to the study both of intermolecular forces and the crystalline state. It is the subject of increasing attention, although most of the recent studies have been carried out by mapping the potential surface in one or two variables, rather than using minimization techniques to solve (2)in general (Coiro, Giglio & Quagliata, 1972;Ahmed, Kitaigorodsky & Mirskaya, 1971;Giglio, 1970;Dentini, De Santis, Morosetti & Piantanida, 1972).…”

The crystal structure of tetrakis(pentafluorophenyl)silane

“…The molecular symmetry, crystal packing and energetics of tetra(aryl) Group IVa compounds have been the object of numerous recent investigations (Karipides & Oertel, 1977;Hutchings, Andose & Mislow, 1975;Robbins, Jeffrey, Chesick, Donohue, Cotton, Frenz & Murillo, 1975;Hutchings, Nourse & Mislow, 1974;Ahmed, Kitaigorodsky & Mirskaya, 1971). As part of our program to study the structural characteristics of such compounds we have determined the crystal structures of the pentafluorophenyl derivatives of Ge and Sn (Karipides, Forman, Thomas & Reed, 1974) and in this paper report on the crystal structure of tetrakis(pentafluorophenyl)silane.…”