ISSN:
0009-2940
Schlagwort(e):
Dienes, conjugated
;
Conformation
;
Butadienes, orthogonal, gauche
;
Calculations, ab initio, molecular mechanics
;
Chemistry
;
Inorganic Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
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.
Zusätzliches Material:
6 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/cber.19941270821