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Ab initio calculations of all‐ trans octatetraene and eight isoelectronic conjugated chains: Semiempirical heats of formation and stabilization energies
Author(s) -
Younang Elie,
André JeanMarie,
Delhalle Joseph
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560410203
Subject(s) - isodesmic reaction , polarizability , chemistry , standard enthalpy of formation , conjugated system , ab initio , computational chemistry , total energy , hydrocarbon , ab initio quantum chemistry methods , organic chemistry , molecule , polymer , psychology , displacement (psychology) , psychotherapist
In the framework of our study of the changes of the electric polarizability upon substituting heteroatomic linkages in conjugated hydrocarbon backbones, we have been led to examine the relative stability of eight compounds isoelectronic to the all‐ trans octatetraene using the Cox and Pilcher concept of stabilization energy ( SE ), SE = Δ H a – Σ N AB E AB , where Δ H a is the heat of atomization of the species under consideration and the E AB 's are bond‐energy terms. Full geometry optimizations at the 4‐31G level have been performed to obtain the equilibrium geometries needed to deduce reliable semiempirical heats of formation from appropriate isodesmic processes. Some of the compounds containing the CHN and NN groups have electric polarizabilities and stabilization energies comparable to octatetrene.