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

Leo Radom; Peter J. Stiles; Mark A. Vincent

doi:10.1016/0022-2860(78)87253-6

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 journal › Article › peer-review

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 language	English
Pages (from-to)	431-440
Number of pages	10
Journal	Journal of Molecular Structure
Volume	48
Issue number	3
DOIs	https://doi.org/10.1016/0022-2860(78)87253-6
Publication status	Published - 1978
Externally published	Yes

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

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.",

author = "Leo Radom and Stiles, \{Peter J.\} and Vincent, \{Mark A.\}",

year = "1978",

doi = "10.1016/0022-2860(78)87253-6",

language = "English",

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pages = "431--440",

journal = "Journal of Molecular Structure",

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T1 - Influence of substituent electronegativities on conformational preferences in 1,2-disubstituted ethanes

AU - Radom, Leo

AU - Stiles, Peter J.

AU - Vincent, Mark A.

PY - 1978

Y1 - 1978

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/49349120212

U2 - 10.1016/0022-2860(78)87253-6

DO - 10.1016/0022-2860(78)87253-6

M3 - Article

AN - SCOPUS:49349120212

SN - 0022-2860

VL - 48

SP - 431

EP - 440

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

IS - 3

ER -

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

Abstract

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