The central bond length in 1,2-diarylethanes

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

Research output: Contribution to journalArticle

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 C2h 1,2-diphenylethane.

Original languageEnglish (US)
Pages (from-to)4479-4482
Number of pages4
JournalJournal of the American Chemical Society
Volume117
Issue number16
StatePublished - Apr 26 1995

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Bond length
Databases
X ray crystallography
X Ray Crystallography
Artifacts
Derivatives
Geometry
1,2-dihydrostilbene

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Kahr, B., Mitchell, C. A., Chance, J. M., VernonClark, R., Gantzel, P., Baldridge, K. K., & Siegel, J. S. (1995). The central bond length in 1,2-diarylethanes. Journal of the American Chemical Society, 117(16), 4479-4482.

The central bond length in 1,2-diarylethanes. / Kahr, Bart; Mitchell, Christine A.; Chance, Jeffrey M.; VernonClark, Russel; Gantzel, Peter; Baldridge, Kim K.; Siegel, Jay S.

In: Journal of the American Chemical Society, Vol. 117, No. 16, 26.04.1995, p. 4479-4482.

Research output: Contribution to journalArticle

Kahr, B, Mitchell, CA, Chance, JM, VernonClark, R, Gantzel, P, Baldridge, KK & Siegel, JS 1995, 'The central bond length in 1,2-diarylethanes', Journal of the American Chemical Society, vol. 117, no. 16, pp. 4479-4482.
Kahr B, Mitchell CA, Chance JM, VernonClark R, Gantzel P, Baldridge KK et al. The central bond length in 1,2-diarylethanes. Journal of the American Chemical Society. 1995 Apr 26;117(16):4479-4482.
Kahr, Bart ; Mitchell, Christine A. ; Chance, Jeffrey M. ; VernonClark, Russel ; Gantzel, Peter ; Baldridge, Kim K. ; Siegel, Jay S. / The central bond length in 1,2-diarylethanes. In: Journal of the American Chemical Society. 1995 ; Vol. 117, No. 16. pp. 4479-4482.
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