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Molecular Orbital Calculations and Physical Properties of 1,4-Benzothiazino[2,3-b]phenothiazine and its Substituted Derivatives

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

Autori: I. A. Silberg, I. Silaghi-Dumitrescu, C. Cristea, P. Tordo, and D. Gigmes

Editorial: Heterocyclic Communications, 5, p.147-150, 1999.

Rezumat:

Se prezinta sinteza 12H,14H-3,9-dimetil-5,7-ditia-12,14-diazapentacenului, 2, precum si calcule de orbitali moleculari pentru 1,4-benzotiazino[2,3-b]fenotiazina, 1, (heterociclul de baza), derivatul sau metilat 2 si dibenzoderivatul sau, 16H,18H-dibenzo[c,l]-7,9-ditia-16,18-diazapentacenul, 3. Proprietatile spectrale (spectre UV-VIS, RMN si RES) sunt in buna concordanta cu calculele teoretice. Synthesis of 12H,14H-3,9-dimethyl-5,7-dithia-12,14-diazapentacene, 2, and molecular orbital calculations for 1,4-benzothiazino[2,3-b]phenothiazine, 1, (parent heterocycle), its methylated derivative 2 and its dibenzoderivative, 16H,18H-dibenzo[c,l]-7,9-dithia-16,18-diazapentacene, 3, are described. Spectral properties (UV-VIS, NMR, and ESR spectra) showed good agreement with the theoretical calculations.

Cuvinte cheie: fenotiazine, radicali liberi, modelare moleculara, spectre electronice RMN si RES // phenothiazines, free radicals, molecular modelling, spectra: electronic NMR and ESR.