Influence of substituent electronegativities on conformational preferences in 1,2-disubstituted ethanes

Leo Radom*, Peter J. Stiles, Mark A. Vincent

*Corresponding author for this work

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Ab initio molecular orbital theory has been used to examine internal rotation in the 1,2-disubstituted ethanes, CH3CH2-CH2Li, LiCH2-CH2Li and LiCH2-CH2F. Interpretation of the rotational potential function is facilitated by decomposition into Fourier components. The rotational potential functions for the three molecules are representative of three distinct classes of conformational behaviour which are characterized by the electronegativities of the substituents. A striking individual result is the preferred cis eclipsed conformation for LiCH2-CH2F.

Original languageEnglish
Pages (from-to)431-440
Number of pages10
JournalJournal of Molecular Structure
Volume48
Issue number3
DOIs
Publication statusPublished - 1978
Externally publishedYes

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