Conformational energies for 2-substituted butanes

Journal of Computational Chemistry

Volumn 25, Issue 9, 2004, Pages 1127-1132

  Wiberg, Kenneth B ^a   Wang, Yi Gui ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

2 substituted butanes; Conformational energies; Theoretical levels

Indexed keywords

2-SUBSTITUTED BUTANES; CONFORMATIONAL ENERGIES; CONFORMERS; THEORETICAL LEVELS;

CONFORMATIONS; DATA REDUCTION; ENTHALPY; ESTIMATION; FREE ENERGY; INFRARED SPECTROSCOPY; KRYPTON; SUBSTITUTION REACTIONS;

BUTANE;

EID: 2942592239     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20036     Document Type: Article

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24. 1H NMR spectroscopy is 0.27 kcal/mol, that for chlorocyclohexane is 0.52 kcal/mol, that for cyanocyclohexane is 0.24 kcal/mol, and that for ethynyl-cyclohexane is 0.41 kcal/mol (Jensen, F. R.; Bushweller, C. H. Adv Alicycl Chem 1971, 3, 139). Except for the cyano compound, this is the same order as found in Figure 1.
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