Navegar

Colección

Datos Estadísticas

Artículo

La versión final de este artículo es de uso interno. El editor solo permite incluir en el repositorio el artículo en su versión post-print. Por favor, si usted la posee enviela a
Consulte el artículo en la página del editor
Consulte la política de Acceso Abierto del editor

Abstract:

In continuation of the work reported in the first paper of this series, CNDO/2, INDO, EHT and IEHT were used to make a conformational investigation of oxalyl fluoride. The barrier to internal rotation around the CC bond, dipole moments, atomic charges, overlap populations, and Ecore of CNDO/2 were calculated as functions of the internal rotation angle. The results of the four methods are compared with each other, with available experimental data and with conclusions obtained in the first paper. EHT again proved to be the method best suited to the study of rotational isomerism in this molecule. Failures of CNDO and INDO-type and of IEHT methods are discussed. © 1979.

Registro:

Documento: Artículo
Título:A comparison of CNDO and EHT-type methods applied to the study of rotational isomerism in oxalyl halides. Part II. Oxalyl fluoride
Autor:Medrano, J.A.
Filiación:Department of Physics, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina
Año:1979
Volumen:55
Número:C
Página de inicio:119
Página de fin:126
DOI: http://dx.doi.org/10.1016/0022-2860(79)80191-X
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_v55_nC_p119_Medrano

Referencias:

  • Medrano, (1978) J. Mol. Struct., 48, p. 123
  • Hencher, King, (1965) J. Mol. Spectrosc., 16, p. 168
  • Hencher, King, (1965) J. Mol. Spectrosc., 16, p. 158
  • Pople, Gordon, (1967) J. Am. Chem. Soc., 89, p. 4253
  • Ferguson, (1952) Electron Structures of Organic Molecules, p. 133. , Prentice Hall
  • Bingham, Dewar, Lo, (1975) J. Am. Chem. Soc., 97, p. 1285
  • Harris, (1968) J. Chem. Phys., 48, p. 4027

Citas:

---------- APA ----------
(1979) . A comparison of CNDO and EHT-type methods applied to the study of rotational isomerism in oxalyl halides. Part II. Oxalyl fluoride. Journal of Molecular Structure, 55(C), 119-126.
http://dx.doi.org/10.1016/0022-2860(79)80191-X
---------- CHICAGO ----------
Medrano, J.A. "A comparison of CNDO and EHT-type methods applied to the study of rotational isomerism in oxalyl halides. Part II. Oxalyl fluoride" . Journal of Molecular Structure 55, no. C (1979) : 119-126.
http://dx.doi.org/10.1016/0022-2860(79)80191-X
---------- MLA ----------
Medrano, J.A. "A comparison of CNDO and EHT-type methods applied to the study of rotational isomerism in oxalyl halides. Part II. Oxalyl fluoride" . Journal of Molecular Structure, vol. 55, no. C, 1979, pp. 119-126.
http://dx.doi.org/10.1016/0022-2860(79)80191-X
---------- VANCOUVER ----------
Medrano, J.A. A comparison of CNDO and EHT-type methods applied to the study of rotational isomerism in oxalyl halides. Part II. Oxalyl fluoride. J. Mol. Struct. 1979;55(C):119-126.
http://dx.doi.org/10.1016/0022-2860(79)80191-X