QSPR calculation of aromaticity in some five-membered heteroaromatic compounds

Abstract:

Aromatic stabilization energies (ASE) for a set of 29 five-membered heteroaromatic compounds are calculated using molecular descriptors such as magnetic susceptibility exaltation (A), nucleus-independent chemical shifts (NICS), and electrotopological indices (EI) via linear, quadratic and cubic fitting polynomials. Theoretical estimations compare fairly well with experimental data when three variables multilinear regression equations are employed.

Año de publicación:

2004

Keywords:

• QSPR Theory
• Aromaticity
• Five-membered heteroaromatics
• Oxocarbons

Fuente:

scopus