Abstract
Iterative extended Hückel self-consistent charge calculations were performed for a number of conformations of Fe(II) porphin, a pyridine complex of Fe(II) porphin, and a pyridine-Fe(II)-porphin CO complex. For Fe(II) porphin, spin zero and spin 2 states were found to have their energy minimum in a planar conformation. Addition of the pyridine ligand results in an out-of-plane minimum energy conformation in the spin 2 case. Ligand bond formation is readily interpreted in terms of conventional chemical bonding theory. An energy-bond length curve was obtained for CO binding to pyridine-Fe(II)-porphin and found to be qualitatively reasonable.
Similar content being viewed by others
References
Zerner, M., Gouterman, M.: Theoret. Chim. Acta (Berl.)4, 44 (1966)
Zerner, M., Gouterman, M., Kobayshi, H.: Theoret. Chim. Acta (Berl.)6, 363 (1966)
Aronowitz, S., Gouterman, M., Chien, J. C. W.: to be published
Sharma, R. R., Moutsos, P.: Phys. Rev.B11, 40 (1975)
Sharma, R. R., Mastoris, P.: J. de Physique35, C6–359 (1974)
Halton, M. P.: Inorg. Chim. Acta8, 131 (1974)
Halton, M. P.: Inorg. Chim. Acta8, 137 (1974)
Trautwein, A., Maeda, Y., Harris, F. E., Formanek, H.: Theoret. Chim. Acta (Berl.)36, 67 (1974)
Traitwein, A., Harris, F. E.: Theoret. Chim. Acta (Berl.)38, 65 (1975)
Trautwein, A., Zimmermann, R., Harris, F. E.: Theoret. Chim. Acta (Berl.)37, 89 (1975)
Loew, G. H., Kirchner, R. F.: J. Am. Chem. Soc.97, 7388 (1975)
Loew, G. H.: Bull. Am. Phys. Soc.22, 336 (1977)
Chang, J. C., Kim, Y. M., Das, T. P., Duff, K. J.: Theoret. Chim. Acta (Berl.)41, 37 (1976)
Yip, K. L., Franceschetti, D. R.: Chem. Phys. Letters36, 580 (1975)
Olafson, B. D., Goddard III, W. A.: Proc. Natl. Acad. Sci. USA74, 1315 (1977)
Huynh, B. H., Case, D. A., Karplus, M.: J. Am. Chem. Soc.99, 6103 (1977)
Kirchner, R. F., Loew, G. H.: J. Am. Chem. Soc.99, 4639 (1977)
Dickerson, R. E., Geis, I.:The structure and action of proteins. New York: Harper and Row 1969
Perutz, M. F.: Nature228, 726 (1970)
Szabo, A., Karplus, M.: J. Mol. Biol.72, 163 (1972)
Warshel, A.: Proc. Nat. Acad. Sci. USA74, 1789 (1977)
Collman, J. P., Brauman, J. I., Halbert, T. R., Suslick, K. S.: Proc. Nat. Acad. Sci. USA73, 3333 (1976)
Churg, A. K., Makinen, M. W.: J. Chem. Phys., to be published
Austin, R. H., Beeson, K. W., Eisenstein, L., Frauenfelder, H., Gunsalus, I. C.: Biochem14, 5355 (1975)
Mulliken, R. S.: J. Chem. Phys.23, 1833 (1955)
Watson, R. E.: Phys. Rev.119, 1934 (1960)
Hoffmann, R.: J. Chem. Phys.39, 1397 (1963)
Bak, B., Hansen, L., Rastrup-Andersen, J.: J. Chem. Phys.22, 2013 (1954)
Clementi, E.: J. Chem. Phys.47, 4485 (1967)
Rein, R., Clarke, G. A., Harris, F. E.: Jerusalem Symp. Quantum Chem. Biochem.2, 86 (1970)
Cusachs, L. C.: J. Chem. Phys.43S, 157 (1965)
Ransil, B. J.: Rev. Mod. Phys.32, 245 (1966)
Anders, L. W., Hansen, R. S., Bartell, L. S.: J. Chem. Phys.59, 5277 (1973)
Herzberg, G.:Spectra of diatomic molecules. Princeton, N.J.: Van Nostrand 1950
Brockway, L. O., Anderson, J. S.: Trans. Faraday. Soc.33, 1233 (1937)
Bucher, T., Kaspers, L.: Biochim. Biophys. Acta1, 21 (1947)
Hoffman, B. M., Gibson, Q. H.: Proc. Natl. Acad. Sci. USA75, 21 (1978)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Eisenstein, L., Franceschetti, D.R. & Yip, K.L. Iterative extended Hückel studies of some pyridine-Fe(II)-porphin complexes. Theoret. Chim. Acta 49, 349–359 (1978). https://doi.org/10.1007/BF00552484
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00552484