Add to ORKGA simple MO-theoretical and ao more sophisticated coupled Hartree-Fock approach are applied to [4n]- and [4n + 2]annulenes. and their di- and tetraanions in order to delineaote the relationship between 1H-chemical shifts and ring current, local anisotropic and net charge effects. The theory rationalizes the observed diatropism in neutral and negatively charged [N]annulenes with an even number N and (4n + 2) :n:-electrons and the paratropism in [N]- annulenes with (4n) :n:-electrons
The ab initio ipsocentric approach to calculation and mapping of induced orbital current density is ...
The altanisation strategy, devised to design molecules with large and paratropic perimeter circulati...
Perimeter and ring currents induced in planar monocycles and poly cycles by perpendicular magnetic f...
A simple MO-theoretical and ao more sophisticated coupled Hartree-Fock approach are applied to [4n]-...
Simple MO theory of induced ring currents is used in order to rationalise the observed diatropism of...
Ring-current contributions to 1H chemical shifts of charged annulenes with (4m+ 2) and (4m)π-electro...
The ring current and local anisotropic contributions to the 1H chemical shifts of [n]annuleno[m]annu...
The ring-current (RC) and local anisotropic (LA) contributions to the 1H-chemical shifts of the dehy...
The ring current and local anisotropic contributions of the π electrons and the σ core to the proton...
Reported computational results for large [4n + 2]-annulenes indicate a falling off of aromaticity in...
[18]Annulene, (CH)18, is one of the iconic molecules of organic chemistry. Sondheimer’s investigatio...
Aromaticity rules in the ground singlet state and the first excited triplet state are exactly opposi...
Using recently developed algorithms based on Cholesky decomposition of two-electron integrals to com...
The altanisation strategy, devised to design molecules with large and paratropic perimeter circulati...
Using correlated ab initio methods, the polarizability of large [4n + 2]-annulenes is determined, sh...
The ab initio ipsocentric approach to calculation and mapping of induced orbital current density is ...
The altanisation strategy, devised to design molecules with large and paratropic perimeter circulati...
Perimeter and ring currents induced in planar monocycles and poly cycles by perpendicular magnetic f...
A simple MO-theoretical and ao more sophisticated coupled Hartree-Fock approach are applied to [4n]-...
Simple MO theory of induced ring currents is used in order to rationalise the observed diatropism of...
Ring-current contributions to 1H chemical shifts of charged annulenes with (4m+ 2) and (4m)π-electro...
The ring current and local anisotropic contributions to the 1H chemical shifts of [n]annuleno[m]annu...
The ring-current (RC) and local anisotropic (LA) contributions to the 1H-chemical shifts of the dehy...
The ring current and local anisotropic contributions of the π electrons and the σ core to the proton...
Reported computational results for large [4n + 2]-annulenes indicate a falling off of aromaticity in...
[18]Annulene, (CH)18, is one of the iconic molecules of organic chemistry. Sondheimer’s investigatio...
Aromaticity rules in the ground singlet state and the first excited triplet state are exactly opposi...
Using recently developed algorithms based on Cholesky decomposition of two-electron integrals to com...
The altanisation strategy, devised to design molecules with large and paratropic perimeter circulati...
Using correlated ab initio methods, the polarizability of large [4n + 2]-annulenes is determined, sh...
The ab initio ipsocentric approach to calculation and mapping of induced orbital current density is ...
The altanisation strategy, devised to design molecules with large and paratropic perimeter circulati...
Perimeter and ring currents induced in planar monocycles and poly cycles by perpendicular magnetic f...