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The Experimental Determination of the Conformational Free Energy, Enthalpy, and Enthropy Differences for Alkyl Groups in Alkylcyclohexanes by Low Temperature Carbon-13 Magnetic Resonance Spectroscopy

DOI: 10.1039/P29800000255

Source and publish data:

Journal of the Chemical Society. Perkin transactions II p. 255 - 259 (1980)

Update date:2022-07-30

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Authors:

Booth, HaroldBooth, Harold

Everett, Jeremy R.Everett, Jeremy R.

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Article abstract of DOI:10.1039/P29800000255

13C N.m.r. studies at low temperatures of solutions in CFCl3-CDCl3 of methylcyclohexane, <α-13C>-isopropylcyclohexane, cis-1-ethyl-4-methylcyclohexane, cis-1-isoprpyl-4-methylcyclohexane, and cis-1-ethyl-4-isopropylcyclohexane have yielded conformational enthalpy differences and conformational enthropy differences for methyl, ethyl, and isopropyl groups in alkylcyclohexanes.For -ΔH0, the averaged values obtained, in kcal mol-1, were 1.75 (Me), 1.60 Et), and 1.52 (Pri); for ΔS0, the averaged values, in cal mol -1 K-1, were -0.03 (Me), 0.64 (Et), and 2.31 (Pri).The determined values are in good agreement with those calculated by the Allinger group for the gas phase, using a method based on classical mechanics.As a result of the opposing trends for -ΔH0 and ΔS0 values, the sequence of -ΔG0 values at 300 K, namely Pri<*>Et<*>Me, is reversed at temperatures below ca. 40 K.

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