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Abstract:

Potential o-zwitterionic complexes formed between fluorobenzene, p- and o-nitrofluorobenzene with ammonia and amide ion where calculated by CNDU, INDO and MNDO semiempirical methods with a wide geometry optimization. Data for bond lengths, bond angles and charge densities are given. In the case of the complexes with ammonia the reaction coordinate was also calculated by the MNDO procedure. The obtained results show that theoretical calculations can provide useful data on these type of complexes and provide models for systems not amenable to experiment yet. © 1984.

Registro:

Documento: Artículo
Título:Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles
Autor:Nudelman, N.S.; Mac Cormack, P.
Filiación:Dpto. Química Orgánica, Facultad de Ciencias Exactas, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon II, Piso 3, 1428 Buenos Aires, Argentina
Año:1984
Volumen:40
Número:21
Página de inicio:4227
Página de fin:4235
DOI: http://dx.doi.org/10.1016/S0040-4020(01)98797-6
Título revista:Tetrahedron
Título revista abreviado:Tetrahedron
ISSN:00404020
CODEN:TETRA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00404020_v40_n21_p4227_Nudelman

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Citas:

---------- APA ----------
Nudelman, N.S. & Mac Cormack, P. (1984) . Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles. Tetrahedron, 40(21), 4227-4235.
http://dx.doi.org/10.1016/S0040-4020(01)98797-6
---------- CHICAGO ----------
Nudelman, N.S., Mac Cormack, P. "Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles" . Tetrahedron 40, no. 21 (1984) : 4227-4235.
http://dx.doi.org/10.1016/S0040-4020(01)98797-6
---------- MLA ----------
Nudelman, N.S., Mac Cormack, P. "Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles" . Tetrahedron, vol. 40, no. 21, 1984, pp. 4227-4235.
http://dx.doi.org/10.1016/S0040-4020(01)98797-6
---------- VANCOUVER ----------
Nudelman, N.S., Mac Cormack, P. Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles. Tetrahedron. 1984;40(21):4227-4235.
http://dx.doi.org/10.1016/S0040-4020(01)98797-6