TY - JOUR
T1 - Direct estimate of the conjugative and hyperconjugative stabilization in diynes, dienes, and related compounds
AU - Cappel, Daniel
AU - Tüllmann, Sandor
AU - Krapp, Andreas
AU - Frenking, Gernot
PY - 2005/6/6
Y1 - 2005/6/6
N2 - (Equation Presented) The intrinsic strength of the conjugation and hyperconjugation in 1,3-butadiene, 1,3-butadiyne, and related compounds was determined by energy decomposition analysis. The calculations indicate that the π conjugation in 1,3-butadiyne is roughly twice as strong as that in 1,3-butadiene, and that the hyperconjugative interactions of C-H and C-C bonds with C-C multiple bonds are about half as strong as the π conjugation between multiple bonds.
AB - (Equation Presented) The intrinsic strength of the conjugation and hyperconjugation in 1,3-butadiene, 1,3-butadiyne, and related compounds was determined by energy decomposition analysis. The calculations indicate that the π conjugation in 1,3-butadiyne is roughly twice as strong as that in 1,3-butadiene, and that the hyperconjugative interactions of C-H and C-C bonds with C-C multiple bonds are about half as strong as the π conjugation between multiple bonds.
KW - Bonding analysis
KW - Conjugation
KW - Density functional calculations
KW - Energy decomposition analysis
KW - Hyperconjugation
UR - http://www.scopus.com/inward/record.url?scp=20644440401&partnerID=8YFLogxK
U2 - 10.1002/anie.200500452
DO - 10.1002/anie.200500452
M3 - 文章
AN - SCOPUS:20644440401
SN - 1433-7851
VL - 44
SP - 3617
EP - 3620
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
IS - 23
ER -