Premium
The Influence of Substituents on Double‐Bond Localization, e.g. in s ‐Indacene
Author(s) -
Heilbronner Edgar,
Yang ZhongZhi
Publication year - 1987
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.198703601
Subject(s) - conjugated system , homo/lumo , double bond , eigenvalues and eigenvectors , heuristic , bond , molecule , chemistry , computational chemistry , physics , quantum mechanics , mathematics , organic chemistry , polymer , mathematical optimization , finance , economics
In a molecule with conjugated π bonds, which substituents favor localized double bonds? Heuristic rules to answer this question qualitatively have been derived in the framework of the Hückel model. Only the maximum eigenvalue of the unperturbed system is required along with the atomic orbital coefficients of the HOMO and LUMO and their energies.