The Central Bond Length in 1,2-Diarylethanes

Bart Kahr, Christine A. Mitchell, Jeffrey M. Chance, Russel Vernon Clark, Peter Gantzel, Kim K. Baldridge, Jay S. Siegel

Research output: Contribution to journalArticlepeer-review

Abstract

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 Csp3-Csp3 (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 Å) bond length for C2h1,2-diphenylethane.

Original languageEnglish (US)
Pages (from-to)4479-4482
Number of pages4
JournalJournal of the American Chemical Society
Volume117
Issue number16
DOIs
StatePublished - Apr 1995

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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