Artículo
Grinberg, H.; Marañon, J.; Sorarrain, O.M. "Molecular Orbital Theory of the Electronic Structure of Organic Compounds: IV. A CNDO/S-CI SCF MO Study on the Lower Electronic States of Large Molecules. Singlet-triplet Transitions of Dioxodiazacycloalkanes" (1982) Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences. 37(3):232-237
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Abstract:
The semiempirical molecular orbital CNDO/S-CI spectral parameterization has been used to elucidate the lower triplet electronic states of a series of dioxodiazacycloalkanes. The l3B2(no7r*) and l3A2(n0p) triplet spectroscopic states involve intramolecular charge transfer from the oxygen to the carbon atom of the carbonyl group, which is supported by electron density calculations of these excited states. The solvation energy was incorporated in the calculations. © 1982, Walter de Gruyter. All rights reserved.
Registro:
| Documento: | Artículo |
| Título: | Molecular Orbital Theory of the Electronic Structure of Organic Compounds: IV. A CNDO/S-CI SCF MO Study on the Lower Electronic States of Large Molecules. Singlet-triplet Transitions of Dioxodiazacycloalkanes |
| Autor: | Grinberg, H.; Marañon, J.; Sorarrain, O.M. |
| Filiación: | Departamento de Quimica Orgänica, Faeultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina Laboratorio de Fäsica Teörica, Departamento de Fisica, Faeultad de Ciencias Exactas, Universidad Nacional de La Plata, 1900 La Plata, Argentina |
| Año: | 1982 |
| Volumen: | 37 |
| Número: | 3 |
| Página de inicio: | 232 |
| Página de fin: | 237 |
| DOI: | http://dx.doi.org/10.1515/zna-1982-0305 |
| Título revista: | Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences |
| Título revista abreviado: | Z. Naturforsch. Sect. A J. Phys. Sci. |
| ISSN: | 09320784 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09320784_v37_n3_p232_Grinberg |
Referencias:
- Maranon, J., Sorarrain, O., Grinberg, H., Lamdan, S., Gaozza, C.H., (1976) Z. Naturforsch, 1 a (1677)
- Maranon, J., Sorarrain, O., Grinberg, H., Lamdan, S., Gaozza, C.H., (1978) Tetrahedron, 34 (53)
- Del Bene, J., Jaffé, H.H., (1968) J. Chem. Phys, 48 (1807). , ibid. 48, 4050 (1968); ibid. 49, 1221 (1968)
- Grinberg, H., Nudelman, N.S., Marañón, J., Sorarrain, O., Gómez, C., (1981) Z. Naturforsch, 36 a (494)
- Pariser, R., Parr, R.G., (1953) J. Chem. Phys, 21 (767)
- Nishimoto, K., Mataga, N., (1957) Z. Phys. Chem, 12 (335). , Frankfurt
- Masmanidis, C.A., Jaffé, H.H., Ellis, R.L., (1975) J. Phys. Chem, 79 (2052)
- Chang, H.M., Jaffé, H.H., (1973) Chem. Phys. Lett, 23 (146)
- Calculations were performed on an IBM 360/50 Computer with a QCPE program CNDO/S-CI, , The mod-ified closed-shell CNDO/S-CI program (QCPE No. 315) was obtained from the Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN 47401. The molecular symmetry groups were automatically generated from the cartesian Coordinates
- Jano, I., (1965) C. R. Acad. Sei, 261 (103). , Paris
- The dielectric constants used to calculate the solvation energy are intended to be the limiting values at low frequencies, , the so-called static values. Solventä used are given in [12]
- Grinberg, H., Lamdan, S., Gaozza, C.H., (1975) J. Hetero-cyclic Chem, 12 (763)
- Beveridge, D.L., Orchin, M., (1967) J. Chem. Ed, 44 (383)
- Brealey, G.J., Kasha, M., (1955) J. Amer. Chem. Soc, 77 (4462)
Citas:
---------- APA ----------
Grinberg, H., Marañon, J. & Sorarrain, O.M. (1982) . Molecular Orbital Theory of the Electronic Structure of Organic Compounds: IV. A CNDO/S-CI SCF MO Study on the Lower Electronic States of Large Molecules. Singlet-triplet Transitions of Dioxodiazacycloalkanes. Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences, 37(3), 232-237.http://dx.doi.org/10.1515/zna-1982-0305
---------- CHICAGO ----------
Grinberg, H., Marañon, J., Sorarrain, O.M. "Molecular Orbital Theory of the Electronic Structure of Organic Compounds: IV. A CNDO/S-CI SCF MO Study on the Lower Electronic States of Large Molecules. Singlet-triplet Transitions of Dioxodiazacycloalkanes" . Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences 37, no. 3 (1982) : 232-237.http://dx.doi.org/10.1515/zna-1982-0305
---------- MLA ----------
Grinberg, H., Marañon, J., Sorarrain, O.M. "Molecular Orbital Theory of the Electronic Structure of Organic Compounds: IV. A CNDO/S-CI SCF MO Study on the Lower Electronic States of Large Molecules. Singlet-triplet Transitions of Dioxodiazacycloalkanes" . Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences, vol. 37, no. 3, 1982, pp. 232-237.http://dx.doi.org/10.1515/zna-1982-0305
---------- VANCOUVER ----------
Grinberg, H., Marañon, J., Sorarrain, O.M. Molecular Orbital Theory of the Electronic Structure of Organic Compounds: IV. A CNDO/S-CI SCF MO Study on the Lower Electronic States of Large Molecules. Singlet-triplet Transitions of Dioxodiazacycloalkanes. Z. Naturforsch. Sect. A J. Phys. Sci. 1982;37(3):232-237.http://dx.doi.org/10.1515/zna-1982-0305
