THE CENTRAL BOND LENGTH IN 1,2-DIARYLETHANES

摘要

The structures of several vicinal diarylethanes are determined by X-ray crystallography and calculated by Hartree-Fock ab initio computations. The structure of the general class of 1,2-diarylethanes is discussed, and a ''standard molecular fragment'' is derived from a search of the Cambridge Structural Database. The anomalously short C(sp)3-C(sp)3 (central) bond reported for the parent 1,2-diphenylethane and some derivatives is not representative of the average molecular geometry derived from the database and is Likely an experimental artifact. High-level split valence ab initio calculations predict a normal (1.54 Angstrom) bond length for C-2h 1,2-diphenylethane. [References: 47]