The energies of π orbitals of the aromatic compounds have been collected to give an index of the aromatic character D where D = (Equation presented) ×a and n is the number of occupied π orbitals and a is the number of cycles in the molecule. Calculations have been performed on aromatic and heteroaromatic compounds by using DFT method at B3LYP/6-311G+(d,p) level. ERE, HOMA, the molar magnetic susceptibility (χM), and the aromatic stabilization energy (ASE) of some compounds were used to test the index. In all the cases, a good correlation has been found
A new index for the estimation of the aromatic character - III
D'AURIA, Maurizio
2014-01-01
Abstract
The energies of π orbitals of the aromatic compounds have been collected to give an index of the aromatic character D where D = (Equation presented) ×a and n is the number of occupied π orbitals and a is the number of cycles in the molecule. Calculations have been performed on aromatic and heteroaromatic compounds by using DFT method at B3LYP/6-311G+(d,p) level. ERE, HOMA, the molar magnetic susceptibility (χM), and the aromatic stabilization energy (ASE) of some compounds were used to test the index. In all the cases, a good correlation has been foundFile in questo prodotto:
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