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Correlation between experimental electron affinities for aromatic derivatives and the values calculated with semiempirical MO methods.

Domenii publicaţii > Chimie + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: Mracec, Maria; Oprea, Tudor I.; Mracec, Mircea

Editorial: Revue Roumaine de Chimie, 45(10), p.949-954, 2000.

Rezumat:

Linear regressions of exptl. electron affinities, EA, and their values calcd. by semiempirical MO methods (CNDO, INDO, ZINDO/1, MNDO, AM1, PM3) were obtained for three classes of arom. derivs., ring-substituted nitrobenzenes, substituted 1,4-benzo-, naphtho- and anthraquinones and polycondensed arom. hydrocarbons. The most closed values to the exptl. EAs are obtained by the AM1 method which gives also a good correlation coeff. r = 0.97 and std. error of est. s = 0.12. The ZINDO/1 method gives a slightly better correlation coeff., r = 0.98, but s = 0.30 and the calcd. EA values are neg. and far from the exptl. ones.

Cuvinte cheie: Quantum mechanics; Semiempirical calculations; Aromatic derivatives