The π-conjugation pathway was identified and the degree of aromaticity for NH-tautomers free base corroles determined by quantum chemistry methods absorption spectroscopy. Different participation macrocycle skeletal atoms in formation established, it supposed that conjugation consisting 18 π-electrons were dominating. At same
 time, each two possesses its own distinct pathway, which provid...

3,7,23,27-Tetrabromo[36]octaphyrin 2 was synthesized as a novel octaphyrin bearing two meso-free positions. Surprisingly, its ZnII and NiII complexation reactions produced directly fused porphyrin(2.1.1.1) dimer 6, meso-α N-confused porphyrin (NCP) 7, the first example of NCP tape, respectively, via transannular C−C bond formation. While 6 exhibits diatropic ring-current effect owing to global ...

The structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). The effect of solvent on the structural parameters, frontier orbitalenergies and hyperpolarizability (tot) of this molecule has been explored. The thermodynamicproperties of the title compound at different temperatures have been calculated. Also, the parasubstitutionseffect on ...

he aromatic behavior of the azo-linked cyclopentadienide derivatives have been revealed in various natural compounds. In Tthis research, density functional theory (DFT) calculations at the B3LYP level are used to optimize the geometry of the compounds. In addition, we were interested in the evaluation of the aromaticity of the selected compounds using nucleus independent chemical shifts NIC...

By employing DFT calculations, we show the influence of heteroatom substitution on triplet state (anti)aromaticity benzene, naphthalene and anthracene.