On the structural differences of conformers (a study of 1,2-disubstituted ethanes and ethenes)

Peter Scharfenberg, István Hargittai

Research output: Article

11 Citations (Scopus)

Abstract

Structural differences of 1,2-dihaloethanes H2XCCXH2 (X F, Cl, Br, I) have been studied theoretically by the sp-CNDO/2 method. The reliability of this approach was tested on the corresponding ethenes, HXCCXH. It is shown that geometries determined in terms of mean values, e.g. from electron diffraction, and referring to a conformational equilibrium, may conceal important differences in bond angles of the individual conformers. Moreover, the determination of the angle of internal rotation may be considerably affected.

Original languageEnglish
Pages (from-to)65-70
Number of pages6
JournalJournal of Molecular Structure
Volume112
Issue number1-2
DOIs
Publication statusPublished - jan. 1984

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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