ISSN:
0009-2940
Keywords:
Dienes, conjugated
;
Conformation
;
Butadienes, orthogonal, gauche
;
Calculations, ab initio, molecular mechanics
;
Chemistry
;
Inorganic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
For 1,3-butadiene and for all mono- and di-tert-butyl derivatives potential energy curves, as function of the C=C-C=C dihedral angle, have been calculated by molecular mechanics methods (MM3). The stereochemical implication of these results are discussed for each of the compounds. The minimum-energy conformer of each derivative has been optimized by ab initio HF calculations, using GAUSSIAN 90 and a 3-21G basis set.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/cber.19941270821
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