Abstract
We have carried out CNDO/2 calculations for the benzene-chlorine complex in a number of configurations. In order to obtain reasonable complexation energies, it was necessary to exclude chlorine 3d-orbitals from the basis set. When onlys- andp-orbitals were included, we found maximum stability for the complex for an unsymmetrical geometry. The calculated complexation energy was −3.5 kcal/mole. Configuration-interaction calculations predicted a wavelength of about 270 nm for the charge-transfer band. Most, but not all, geometries were found to produce stable complexes.
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.: J. Am. Chem. Soc.74, 811 (1952)
Ferguson, E.E., Matsen, F.A.: J. Chem. Phys.29, 105 (1958)
Ferguson, E.E., Chang, I.Y.: J. Chem. Phys.34, 628 (1961)
Mulliken, R.S.: J. Chim. Phys.61, 20 (1963)
Hassel, O., Stromme, K.O.: Acta Chem. Scand.12, 1146 (1958);13, 1787 (1959)
Fredin, L., Nelander, B.: Mol. Phys.27, 885 (1974); J. Am. Chem. Soc.96, 1672 (1974)
Hanna, M.V.: J. Am. Chem. Soc.90, 285 (1968)
Lippert, J.L., Hanna, M.W., Trotter, P.J.: J. Am. Chem. Soc.91, 4035 (1969)
Cook, E.G., Schug, J.C.: J. Chem. Phys.53, 723 (1970)
Schug, J.C., Dyson, M.C.: J. Chem. Phys.58, 297 (1973)
Pople, J. A., Beveridge, D. L.: Approximate molecular orbital theory. New York: McGraw-Hill 1970
Chesnut, D.B., Wormer, F.E.S.: Theoret. Chim. Acta (Berl.)20, 250 (1971)
Nelander, B.: Theoret. Chim. Acta (Berl.)25, 382 (1972)
Carreira, L.A., Person, W.B.: J. Am. Chem. Soc.94, 1485 (1972)
Roothaan, C.C.J.: Rev. Mod. Phys.23, 69 (1951)
McWeeny, R.: Proc. Roy. Soc. (London) A235, 496 (1956)
Friedrich, H.B., Person, W.B.: J. Chem. Phys.44, 2161 (1966)
Collin, J., D'Or, L.: J. Chem. Phys.23, 397 (1955)
Kroto, H.W., Santry, D.P.: J. Chem. Phys.47, 792 (1967)
Andrews, L.J., Keefer, R.M.: J. Am. Chem. Soc.73, 462 (1950)
See, for example, del Bene, J., Jaffé, H.H.: J. Chem. Phys.48, 1807 (1968)
Santry, D.P., Segal, G.A.: J. Chem. Phys.47, 158 (1967)
Levinson, K.A.: M. S. thesis, Virginia Polytechnic Institute and State University 1974
Burns, G. J.: J. Chem. Phys.41, 1552 (1964)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Schug, J.C., Levinson, K.A. CNDO/2 study of benzene-chlorine complex. Theoret. Chim. Acta 37, 269–274 (1975). https://doi.org/10.1007/BF01028396
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF01028396