ISSN:
1573-9171
Keywords:
1,3-cyclohexadiene
;
5-alkyl-1,3-cyclohexadienes
;
molecular mechanics
;
conformational analysis
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Cycle inversion in 1,3-cyclohexadiene and its 5-alkyl derivatives is studied by means of the MMP2 molecular mechanics procedure. The choice of a torsion angle between single bonds as a reaction coordinate is justified. Substituents at the C(5) atom (R=Me, Et,i-Pr,t-Bu) are shown to have little effect on the cycle shape, and the equatorial conformer is preferable to the axial one.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00704208
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