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Abstract:

CNDO/2, EHT and IEHT were used to make a conformational investigation of oxalyl chloride, comprising the study of the barrier to internal rotation around the C-C bond, and dipole moments, charges, overlap populations and Ecore of CNDO/2 as functions of the internal rotation angle. The results of the three methods compared with each other and with experimental data, whenever possible, confirmed trends observed recently. EHT proved to be the best suited for the study of rotational isomerism in this molecule. © 1978.

Registro:

Documento: Artículo
Título:A comparison of CNDO and eht-type methods when applied to the study of rotational isomerism in oxalyl halides. I. Oxalyl chloride
Autor:Medrano, J.A.
Filiación:Department of Physics, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428, Buenos AiresArgentina
Año:1978
Volumen:48
Número:1
Página de inicio:123
Página de fin:131
DOI: http://dx.doi.org/10.1016/0022-2860(78)87231-7
Título revista:Journal of Molecular Structure
Título revista abreviado:J. Mol. Struct.
ISSN:00222860
CODEN:JMOSB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00222860_v48_n1_p123_Medrano

Referencias:

  • Pople, Segal, Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures (1965) The Journal of Chemical Physics, 43, p. S 129
  • Pople, Beveridge, (1970) Approximate Molecular Orbital Theory, , McGraw-Hill
  • Hoffmann, (1963) J. Chem. Phys., 39, p. 1397
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  • Basch, Viste, Gray, (1965) Theor. Chim. Acta, 3, p. 458
  • Hjortaas, The Molecular Structure of Oxalyl Chloride. An Electron Diffraction Study. (1967) Acta Chemica Scandinavica, 21, p. 1379
  • Durig, Hannum, (1970) J. Chem. Phys., 52, p. 6089
  • Veillard, (1975) Chem. Phys. Lett., 33, p. 15
  • Møllendal, A CNDO/2 Study of Rotational Isomerism and Barriers to Internal Rotation of Acetaldehyde and Some of its Chloro- and Fluoro-Derivatives. (1972) Acta Chemica Scandinavica, 26, p. 3804
  • Nakagawa, Ichishima, Kuratani, Miyazawa, Shimanouchi, Mizushima, (1952) J. Chem. Phys., 20, p. 1720
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  • Minkin, Osipov, Zhdanov, (1970) Dipole Moments in Organic Chemistry, , Plenum Press
  • J. Medrano, Anales de la Sociedad Cienti'fica Argentina, in press; Botrel, Guérillot, (1973) C.R. Acad. Sci. Ser. C, 276, p. 839
  • Martin, Partington, 252. Studies in dielectric polarisation. Part XVIII. The dipole moments of the chlorides of some dicarboxylic acids (1936) Journal of the Chemical Society (Resumed), 82, p. 1178
  • Zhukov, Gubanov, (1975) J. Mol. Struct., 28, p. 247
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Citas:

---------- APA ----------
(1978) . A comparison of CNDO and eht-type methods when applied to the study of rotational isomerism in oxalyl halides. I. Oxalyl chloride. Journal of Molecular Structure, 48(1), 123-131.
http://dx.doi.org/10.1016/0022-2860(78)87231-7
---------- CHICAGO ----------
Medrano, J.A. "A comparison of CNDO and eht-type methods when applied to the study of rotational isomerism in oxalyl halides. I. Oxalyl chloride" . Journal of Molecular Structure 48, no. 1 (1978) : 123-131.
http://dx.doi.org/10.1016/0022-2860(78)87231-7
---------- MLA ----------
Medrano, J.A. "A comparison of CNDO and eht-type methods when applied to the study of rotational isomerism in oxalyl halides. I. Oxalyl chloride" . Journal of Molecular Structure, vol. 48, no. 1, 1978, pp. 123-131.
http://dx.doi.org/10.1016/0022-2860(78)87231-7
---------- VANCOUVER ----------
Medrano, J.A. A comparison of CNDO and eht-type methods when applied to the study of rotational isomerism in oxalyl halides. I. Oxalyl chloride. J. Mol. Struct. 1978;48(1):123-131.
http://dx.doi.org/10.1016/0022-2860(78)87231-7