Abstract
By use of a heteroatom model for the methyl group and an additivity model for spin densities, the unrestricted Hartree-Fock after annihilation (UHFAA) results for the radical cations of naphthalene, 1-methylnaphthalene and 2-methylnaphthalene are used to predict the spin densities in the π-electron approximation in the corresponding cations of di-, tri- and tetramethylnaphthalenes. The additivity model approach is shown to be equally successful for charge densities.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Mulliken, R. S., Rieke, C. A., Brown, G. W.: J. Am. Chem. Soc.63, 41 (1941)
Matsen, F. A.: J. Am. Chem. Soc.72, 5243 (1950)
Pullman B., Pullman, A.: Quantum biochemistry (Interscience 1963)
Huy, L. K., Forst, W.: Can. J. Chem.49, 4065 (1971)
Moss, R. E., Ashford, N. A., Lawler, R. G., Fraenkel, G. K.: J. Chem. Phys.51, 1765 (1969)
Karplus, M., Lawler, R. G., Fraenkel, G. K.: J. Am. Chem. Soc.87, 5260 (1965)
Sharma, K. K.: Intern. J. Quantum Chem.11, 753 (1977)13, 635 (1978) and Refs. therein
Snyder, L. C., Amos, A. T.: J. Chem. Phys.42, 3670 (1965)
Hinze, J. and Jaffe, H. H.: J. Am. Chem. Soc.84, 540 (1962)
Ohno, K.: Theoret. Chim. Acta (Berl.)2, 219 (1964)
Linderberg, J.: Chem. Phys. Letters1, 39 (1967)
Mulliken, R. S., Rieke, C. A., Orloff, D., Orloff, H.: J. Chem. Phys.17, 1248 (1949)
Streitwieser, A.: Molecular orbital theory for organic chemists. New York: Wiley 1962
Venkatraman, B., Segal, B. G., Fraenkel, G. K.: J. Chem. Phys.30, 1006 (1959)
Sharma, K. K., Boyd, R. J.: J. Chem. Soc. Faraday Trans. II75, 494 (1979)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Sharma, K.K., Boyd, R.J. Additivity model calculations of UHF spin densities and charge densities in methyl-substituted radical cations. Theoret. Chim. Acta 53, 309–317 (1979). https://doi.org/10.1007/BF00555690
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00555690