Add to ORKGThe stabilization energy of benzene (SE) is proposed to be · calculated from the increments of heats of formation in the homologous series of conjugated polyenes. In this way 19.7 and 23.0 kcal/mol* are derived for $E, when benzene is compared to trans and cis type polyenes, respectively. A comparison of the estimated C-C bond energy of benzene to that of olefins leads to the conclusion that C-C bonds are responsible for only about 2/3 of SE. It is suggested that the rest of SE is connected with the difference in strength of the aromatic and olefinic C-H bonds
In the framework of the theoretical approach of the structure and reactivity of chemical intermediat...
A complete active space self-consistent field (CASSCF) calculation of the π system of a conjugated m...
In this review, we have mainly focused on the recent computational studies on the bond dissociation ...
Aromaticity is important concept in chemistry, which cannot be exactly defined.1,2 This simple fact ...
A general scheme for estimation of aromatic stabilization energies of benzenoid hydrocarbons based o...
The physical nature of aromaticity is addressed at a high ab initio level. It is conclusively shown ...
The energies of the O−H∙∙∙O=C intramolecular hydrogen bonds were compared quantitatively for the ser...
Ab initio HF, MP2, CCSD(T) and hybrid density functional B3LYP calculations were performed on a seri...
An additivity scheme, based on Clar\u27s formulae, is proposed for calculating heats of atomization ...
In order to facilitate the demonstration of the structure dependent stabilizing or destabilizing ene...
The article "Benzene forms hydrogen bonds with water" by S. Suzuki, et al. (14 August., p. 942) repr...
A new, simple, relation is established between the total π-electron energy and the HOMO-LUMO gap, ap...
It is shown that the very large variations in the C-H and C-C homolytic bond-dissociation energies f...
The influence of fluorine substitutions on the stability of benzene is examined by using the Hartree...
The origin of the rotational barrier around the partial C=C double bond in substituted ethylenes is ...
In the framework of the theoretical approach of the structure and reactivity of chemical intermediat...
A complete active space self-consistent field (CASSCF) calculation of the π system of a conjugated m...
In this review, we have mainly focused on the recent computational studies on the bond dissociation ...
Aromaticity is important concept in chemistry, which cannot be exactly defined.1,2 This simple fact ...
A general scheme for estimation of aromatic stabilization energies of benzenoid hydrocarbons based o...
The physical nature of aromaticity is addressed at a high ab initio level. It is conclusively shown ...
The energies of the O−H∙∙∙O=C intramolecular hydrogen bonds were compared quantitatively for the ser...
Ab initio HF, MP2, CCSD(T) and hybrid density functional B3LYP calculations were performed on a seri...
An additivity scheme, based on Clar\u27s formulae, is proposed for calculating heats of atomization ...
In order to facilitate the demonstration of the structure dependent stabilizing or destabilizing ene...
The article "Benzene forms hydrogen bonds with water" by S. Suzuki, et al. (14 August., p. 942) repr...
A new, simple, relation is established between the total π-electron energy and the HOMO-LUMO gap, ap...
It is shown that the very large variations in the C-H and C-C homolytic bond-dissociation energies f...
The influence of fluorine substitutions on the stability of benzene is examined by using the Hartree...
The origin of the rotational barrier around the partial C=C double bond in substituted ethylenes is ...
In the framework of the theoretical approach of the structure and reactivity of chemical intermediat...
A complete active space self-consistent field (CASSCF) calculation of the π system of a conjugated m...
In this review, we have mainly focused on the recent computational studies on the bond dissociation ...