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Highly Substituted 1,3‐Dienes, V. A Theoretical Study of the Stereochemical Effects of tert ‐Butyl Substituents in 1,3‐Butadiene
Author(s) -
Trætteberg Marit,
Bakken Pirkko,
Hopf Henning,
Hünel Ralf
Publication year - 1994
Publication title -
chemische berichte
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 0009-2940
DOI - 10.1002/cber.19941270821
Subject(s) - chemistry , dihedral angle , conformational isomerism , computational chemistry , gaussian orbital , ab initio , basis set , 1,3 butadiene , potential energy , gaussian , ab initio quantum chemistry methods , molecular geometry , stereochemistry , molecule , organic chemistry , atomic physics , density functional theory , hydrogen bond , physics , catalysis
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.