Étude Théorique Des Dérivés Azotés Des Hydrocarbures Conjugués Alternants I. L'évaluation semi-empirique des paramètres
✍ Scribed by G. Leroy; C. Aussems; F. van Remoortere
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 2010
- Weight
- 371 KB
- Volume
- 76
- Category
- Article
- ISSN
- 0037-9646
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📜 SIMILAR VOLUMES
Using parameters fitted to the pyridine spectrum, SCF calculations have been carried through for seven monoaza cyclic compounds. The results obtained are discussed in the light of available experimental data and attention is particularly drawn to the electronic spectra and the ionization potentials.
The method described in the two previous papers of this series is further extended to poly-aza-derivatives of the conjugated hydrocarbons by fitting the integral (N +:NN) to the first singlet-singlet transition of pyridazine. Results are in satisfactory agreement with experiment.
ETUDE THEORIQUE DES SPECTRES ELECTRONIQUES DE DBRIVES DITHIOLIQUES G. PFISTER-GUILLOUZO, D. GONBEAU et J. DESCHAMPS Dam le cadre d'une etude experimentale et theorique des heterocycles sulfur&, nous avons abord6 I'examen de derives du dithiole-1,3 et du dithiole-1,2 en utilisant la methode C.N.D.O.
The nature of the Pariser and Parr ''atomic orbitals" in their non empirical and semiempirical procedures is briefly discussed. It appears that the Pari ser and Parr approximations are generally valid if the overlap matrix can be calculated using Slater atomic orbitals and if the Mulliken approxima