SEMIEMPIRICAL QUANTUM-CHEMICAL METHODS - TESTING OF THERMODYNAMIC ANDMOLECULAR-PROPERTIES OF CYCLIC NONAROMATIC HYDROCARBONS AND UNSATURATED HETEROCYCLES

Using the semiempirical all-valence MNDO, AM1 and PM3 methods, standar d values of entropy, heats and Gibbs energies of formation, first ioni zation potentials and dipole moments of the molecules have been calcul ated for two series of compounds: 90 monocyclic and condensed bi-, tri - and polycyclic non-aromatic hydrocarbons and spirocyclic ones, 148 t hree-, five-, six- and seven-membered nitrogen-, oxygen-, sulphur-, se lenium- and boron-containing unsaturated heterocycles. Linear dependen ces P-exper = bP(theor) (where P is any of the mentioned properties) h ave been stated Deviations from the above correlations have been noted . Similar data for the combined sequence containing substances of the above series, as well as for 64 acyclic and aromatic compounds with va rious functional groups, have been analyzed. (C) 1998 Elsevier Science B.V. All rights reserved.