Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles

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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 t...

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Autor principal: Nudelman, N.S
Otros Autores: Mac Cormack, P.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 1984
Acceso en línea:Registro en Scopus
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100 1 |a Nudelman, N.S. 
245 1 0 |a Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles 
260 |c 1984 
270 1 0 |m Nudelman, N.S.; Dpto. Química Orgánica, Facultad de Ciencias Exactas, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon II, Piso 3, 1428 Buenos Aires, Argentina 
506 |2 openaire  |e Política editorial 
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504 |a Terrier, (1982) Chem. Rev., 82, p. 77. , For a recent review see 
504 |a Bernasconi, (1978) Acc. Chem. Res., 11, p. 147 
504 |a Bernasconi, (1980) Chimia, 34, p. 1 
504 |a Brooke, Crampton, The stabilities of Meisenheimer complexes. Part 29. The reactions of 2,4,6-trinitrotoluene and 2,4,6-trinitrobenzyl chloride with aliphatic amines in dimethyl sulphoxide (1982) Journal of the Chemical Society, Perkin Transactions 2, 11, p. 231 
504 |a Brooke, Crampton, (1984) J. Chem. Soc., Perkin Trans., 11, p. 329 
504 |a Buncel, Norris, Russell, (1968) Q. Rev. Chem. Soc., 22, p. 123 
504 |a Bernasconi, Howard, (1983) J. Am. Chem. Soc., 105, p. 4690 
504 |a Sekiguchi, (1978) Journal of Synthetic Organic Chemistry, Japan, 36, p. 633 
504 |a Topson, Contribution of theoretical chemistry to an understanding of electronic substituent effects (1983) Accounts of Chemical Research, 16, p. 292 
504 |a Gandour, (1980) Tetrahedron, 36, p. 1001 
504 |a Beer, dark, All-valence-electron scf-mo calculations on the electronic structure and reactivities of some halogenated benzene and azabenzene derivatives (1974) Journal of Fluorine Chemistry, 4, p. 181 
504 |a Caveng, Fisher, Heilbronner, Miller H, Zollinger, Magnetische Kernresonanz- und �Molecular Orbital�- untersuchungen �ber die struktur von MEISENHEIMER-komplexen 8. Mitteilung �ber nucleophile aromatische Substitutionsreaktionen [1] (1967) Helvetica Chimica Acta, 50, p. 848 
504 |a Wennerstrom, Wennerstrom, Semi-empirical Calculations on the Electronic Structures of Some Anionic sigma-Complexes. (1972) Acta Chemica Scandinavica, 26, p. 2883 
504 |a Sekiguchi, Hirose, Tsutsumi, Aizawa, Shizuka, Aromatic nucleophilic substitution. 12. Electronic structures of 1,1-disubstituted 2-X-4-Y-naphthalene Meisenheimer complexes (1979) The Journal of Organic Chemistry, 4, p. 3921 
504 |a Nudelman, (1980) Anales Asoc. Quim. Arg., 68, p. 95 
504 |a Pople, Beveridge, (1970) Aproximate Molecular Orbital Theory, , McGraw Hill Co, New York 
504 |a Dewar, Thiel, (1977) J. Am. Chem. Soc., 99, p. 4899 
504 |a Dewar, Ford, Rzepa, (1979) J. Mol. Structure, 51, p. 275 
504 |a Oie, Loew, Burt, Binkley, Mac Elroy, (1982) J. Am. Chem. Soc., 104, p. 6169 
504 |a Dewar, Ford, (1979) J. Mol. Structure, 51, p. 281 
504 |a Rinaldi, (1977) Compt. Chem., 1 _, p. 109 
504 |a Fletcher, Powell, A Rapidly Convergent Descent Method for Minimization (1963) The Computer Journal, 6, p. 163 
504 |a Davidson, Variance algorithm for minimization (1968) The Computer Journal, 10, p. 406 
504 |a Amstrong, Perkins, Stewart, Bond indices and valency (1973) Journal of the Chemical Society, Dalton Transactions, p. 838 
504 |a Ueda, Sakabe, Tanaka, The Structure of Meisenheimer Complex as Determined by X-ray Crystal Analysis (1968) Bulletin of the Chemical Society of Japan, 41, p. 2866 
504 |a Fyfe, Koll, Damji, Malkiewich, Forte, Flow nuclear magnetic resonance detection and characterization of an intermediate on the reaction pathway in a nucleophilic aromatic substitution reaction (1977) Canadian Journal of Chemistry, 55, p. 1468. , and proceeding papers 
504 |a Fendler, Hiwze, Liu, Intermediates in nucleophilic aromatic substitution. Part XV. Thermodynamic stabilities of hydroxy and methoxy Meisenheimer complexes of substituted arenes (1975) Journal of the Chemical Society, Perkin Transactions 2, p. 1768 
504 |a Bernasconi, de Rossi, Schmid, (1977) J. Am. Chem. Soc., 99, p. 4090 
504 |a Bunnett, Cartaño, (1981) J. Am. Chem. Soc., 103, p. 4861 
504 |a For a review see ref. 15; Nudelman, Palleros, (1983) J. Org. Chem., 48, p. 1607 
504 |a Nudelman, Palleros, (1983) J. Org. Chem., 48, p. 1613 
504 |a Minetti, Bruylants, (1970) Bull. Acad. Roy. Belg., 56, p. 1047 
504 |a Reichardt, (1979) Angew. Chem. Int. Ed. Engl., 18, p. 98 
504 |a N.S. Nudelman and P. Mac Cormack, Unpublished results; Bamkole, Hirst, Onjido, Base catalysis of aromatic nucleophilic substitution reactions in aprotic and dipolar aprotic solvents (1982) Journal of the Chemical Society, Perkin Transactions 2, p. 889 
504 |a Banjoko, Ezeani, (1982) J. Chem. Soc., Perkin Trans. II, p. 1356 
520 3 |a 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.  |l eng 
536 |a Detalles de la financiación: Secretaria de Ciencia y Tecnica, Universidad de Buenos Aires 
536 |a Detalles de la financiación: National Council for Scientific Research 
536 |a Detalles de la financiación: Instytut Biologii Medycznej Polskiej Akademii Nauk 
536 |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas 
536 |a Detalles de la financiación: AckmoZsdqenent. P.M.C. wants to thank the National Research Council of Arqentina (CONICET) for a fellowship. We deeply acknowledge IBM Arqentina for Computer facilities, and to the CONICET and the Science and Technoloqy Secretariat (SECYT) for financial support. REFERENCES 
593 |a Dpto. Química Orgánica, Facultad de Ciencias Exactas, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon II, Piso 3, 1428 Buenos Aires, Argentina 
700 1 |a Mac Cormack, P. 
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