The ring-current (RC) and local anisotropic (LA) contributions to the 1H-chemical shifts of the dehydro[12]- and dehydro[14]-annulenes 1–13 have been calculated. The calculated shifts are in very good accord with experiment. Only protons with distances <3 Å from a triple bond are obtained at too high a field. It is shown that only the consideration of the combined RC and LA effects can provide an explanation of the chemical shifts of inner and outer protons of annulenes
A previous model for the calculation of proton chemical shifts in substituted alkanes based upon par...
The 1H NMR spectra of 1-halonaphthalenes were recorded and assigned. These data together with the kn...
Extensive quantum chemical calculations involving more than 20 different methods and including vibra...
The ring current and local anisotropic contributions to the 1H chemical shifts of [n]annuleno[m]annu...
The ring current and local anisotropic contributions of the π electrons and the σ core to the proton...
A simple MO-theoretical and ao more sophisticated coupled Hartree-Fock approach are applied to [4n]-...
Ring-current contributions to 1H chemical shifts of charged annulenes with (4m+ 2) and (4m)π-electro...
The magnetic susceptibilities χ and exaltations Λ of the dehydro[12]annulene 1 and its benzannelated...
Computational investigation of the potential energy surfaces of dehydro[10]- and dehydro[14]annulen...
Reported computational results for large [4n + 2]-annulenes indicate a falling off of aromaticity in...
The carbon-13 nuclear magnetic resonance spectra of a series of 2(α)- and 3(β)-substituted 1,6-metha...
A conformational Study of the energies and geometries of two di-benzo [10]-annulenes, their methylat...
The components of nucleus-independent chemical shift (NICS) tensors for D[nh]n-annulenes are discuss...
10.1016/j.theochem.2008.01.024Journal of Molecular Structure: THEOCHEM8571-327-32THEO
[18]Annulene, (CH)18, is one of the iconic molecules of organic chemistry. Sondheimer’s investigatio...
A previous model for the calculation of proton chemical shifts in substituted alkanes based upon par...
The 1H NMR spectra of 1-halonaphthalenes were recorded and assigned. These data together with the kn...
Extensive quantum chemical calculations involving more than 20 different methods and including vibra...
The ring current and local anisotropic contributions to the 1H chemical shifts of [n]annuleno[m]annu...
The ring current and local anisotropic contributions of the π electrons and the σ core to the proton...
A simple MO-theoretical and ao more sophisticated coupled Hartree-Fock approach are applied to [4n]-...
Ring-current contributions to 1H chemical shifts of charged annulenes with (4m+ 2) and (4m)π-electro...
The magnetic susceptibilities χ and exaltations Λ of the dehydro[12]annulene 1 and its benzannelated...
Computational investigation of the potential energy surfaces of dehydro[10]- and dehydro[14]annulen...
Reported computational results for large [4n + 2]-annulenes indicate a falling off of aromaticity in...
The carbon-13 nuclear magnetic resonance spectra of a series of 2(α)- and 3(β)-substituted 1,6-metha...
A conformational Study of the energies and geometries of two di-benzo [10]-annulenes, their methylat...
The components of nucleus-independent chemical shift (NICS) tensors for D[nh]n-annulenes are discuss...
10.1016/j.theochem.2008.01.024Journal of Molecular Structure: THEOCHEM8571-327-32THEO
[18]Annulene, (CH)18, is one of the iconic molecules of organic chemistry. Sondheimer’s investigatio...
A previous model for the calculation of proton chemical shifts in substituted alkanes based upon par...
The 1H NMR spectra of 1-halonaphthalenes were recorded and assigned. These data together with the kn...
Extensive quantum chemical calculations involving more than 20 different methods and including vibra...