Comparative analysis of the applicability of AM1 and CNDO/2 methods for quantitative prediction of the35Cl NQR frequencies of RC-Cl compounds
The35Cl NQR frequencies of a series of RC-Cl compounds were calculated by the AM1 and CNDO/2 methods in the Townes-Dailey approximation. It was shown that neither of these methods can be directly used for the quantitative prediction of NQR frequencies, and their use in the correlation approach is only possible in narrow series. The AM1 method gives better results for saturated compounds.
Keywordsnuclear quadrupole resonance semiempirical quantum chemical methods
Unable to display preview. Download preview PDF.
- 1.E. A. C. Lucken,Nuclear Quadrupole Coupling Constants, Academic Press, New York (1969).Google Scholar
- 2.G. K. Semin, T. A. Babushkina, and G. G. Yakobson,Use of Nuclear Quadrupole Resonance in Chemistry [in Russian], Khimiya, Leningrad (1972).Google Scholar
- 3.A. I. Ivanov and T. K. Rebane,Zh. Strukt. Khim.,30, No. 4, 167 (1989).Google Scholar
- 4.A. J. Cohen and M. A. Whitehead,J. Chem. Soc. Faraday Trans. 2, No.4, 649 (1972).Google Scholar
- 5.A. A. Bredikhin, V. A. Kirillovich, and A. N. Vereshchagin,Zh. Org. Khim.,25, No. 9, 1825 (1989).Google Scholar
- 6.E. A. Romanenko and A. M. Nesterenko,Teor. Éksp. Khim.,22, No. 2, 220 (1986).Google Scholar
- 7.V. P. Feshin, P. A. Nikitin, and M. G. Voronkov,Dokl. Akad. Nauk,281, No. 2, 409 (1985);Teor. Eksp. Khim.,23, No. 3, 285 (1986).Google Scholar
- 8.M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart,J. Am. Chem. Soc.,107, No. 13, 3902 (1985).Google Scholar
- 9.J. A. Pople and D. L. Beveridge,Approximate Molecular Orbital Theory, McGraw-Hill, New York (1970).Google Scholar
- 10.E. Kirby,Anomeric Effect of Oxygen-Containing Compounds [Russian translation], Mir, Moscow (1985).Google Scholar
- 11.T. Clark,Computer Chemistry [Russian translation], Mir, Moscow (1990).Google Scholar