Abstract
Correlation relations between experimental 35Cl NQR spectroscopic parameters, viz., the frequencies and the asymmetry parameters η of the tensor of the electric-field gradient and the values calculated by semiempirical quantum-chemical methods, have been considered. The best correlations were obtained for both ν and η when they were calculated by the INDOspd method. The MINDO/3 method is promising for the description of the absolute values of NQR frequencies. The parameters a and b of the MINDO/3 method have been evaluated for nitrogen-phosphorus and nitrogen-chlorine bonds.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
Literature cited
Yu. E. Sapozhnikov and Ya. B. Yasman, “Influence of the asymmetry of the EFG tensor on the envelope of the quadrupole spin echo in a magnetic field,” Izv. Akad. Nauk SSSR, Ser. Fiz., 42, No. 10, 2148–2151 (1978).
V. I. Veshin, M. G. Voronkov, G. V. Dolgushin, et al., “Electronic effects in molecules of carboxylic acid anhydrides,” Dokl. Akad. Nauk SSSR, 268, No. 5, 163–166 (1983).
N. M. Klimenko, A. S. Zyubin, and O. P. Charkin, “Quantum-chemical calculations of the electronic structures and properties of molecules in the framework of approximate zero-differential-overlap schemes. 2. Results of concrete calculations of molecular properties in the framework of semiempirical ZDO schemes,” Zh. Strukt. Khim., 20, No. 5, 894–916 (1979).
M. Redshaw, “Chlorinated pyridine compounds: quantum-chemical calculations and chlorine-35 nuclear quadrupole resonance frequencies,” J. Chem. Soc., Perkin Trans. II, No. 15, 1821–1823 (1976).
M. Kaplansky and M. A. Whitehead “Semi-empirical all-valence-electrons SCF-MO theory”.
Effective field gradient and population matrix,” Trans. Faraday Soc., 65, No, 3, 641–645 (1969).
A. M. Nesterenko and V. G. Maslov, “Program which realizes the INDO method in a basis of 232 orbitals with the inclusion of d electrons,” Zh. Strukt. Khim. 20, No. 5, 949–950 (1979).
E. A. Romanenko, Yu. E. Sapozhnikov, and Ya. B. Yasman, “Spectroscopic 35Cl NQR parameters and the electronic structure of diaza- and triazaphosphorines,” Teor. Éksp. Khim., 20, No. 5, 539–547 (1984).
B. M. Deb and C. A. Coulson, “CNDO/2 and INDO all-valence-electron calculations on the geometry and properties of some interhalogens,” J. Chem. Soc., A, No. 7, 958–970 (1971).
V. A. Gubanov, V. P. Zhukov, and A. O. Litinskii, Semiempirical Molecular-Orbital Methods in Quantum Chemistry [in Russian], Nauka, Moscow (1976).
R. C. Bingham, M. J. S. Dewar, and D. H. Lo, “Ground states of molecules. 25. MINDO/3 on improved version of the MINDO semiempirical SCF-MO method,” J. Am. Chem. Soc., 97, No. 6, 1285–1293 (1975).
G. Frenking, F. Marschner, and H. Goetz, “MINDO/3- Berechnungen von phosphorganischen Verbindungen. 4. Parametrisierung und Berechnung von Verbindungen mit P-O, P-F, und P-Cl Bindungen,” Phosph. Sulf., 8, No. 3, 337–342 (1980).
K. S. Krasnov, ed., Molecular Constants of Inorganic Compounds [in Russian], Khimiya, Leningrad (1979).
P. V. Gurvich, G. V. Karchevtsev, V. N. Kondrat'ev, et al., Bond Energies, lonization Potentials, and Electron Affinity [in Russian]., Nauka, Moscow (1974).
M. J. S. Dewar, H. W. Kollmar, and S. H. Suck, “MINDO-3 study of nitrogen-14 nuclear quadrupole coupling constants,” J. Am. Chem. Soc., 97, No. 19, 5590–5592 (1975).
Author information
Authors and Affiliations
Additional information
Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 22, No. 2, pp. 220–223, March–April, 1985.
Rights and permissions
About this article
Cite this article
Romanenko, E.A., Nesterenko, A.M. Adequacy of the description of 35Cl NQR spectroscopic parameters by semiempirical quantum-chemical methods. Theor Exp Chem 22, 205–208 (1986). https://doi.org/10.1007/BF00519195
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00519195