CNDO molecular orbital calculations on porphyrins - II. Ground states of dilithium and disodium porphyrin

S. J. Chantrell, C. A. McAuliffe, R. W. Munn, A. C. Pratt, R. F. Weaver

    Research output: Contribution to journalArticlepeer-review

    Abstract

    CNDO/2 calculations are reported for dilithium and disodium porphyrin. The total energy is calcaluted as a function of the metal-ring distance for symmetrical (D4h) structures. For dilithium porphyrin, the equilibrium metal-ring distance is 0.87 Å and the metal-metal vibrational frequency is 123 cm-1. For disodium porphyrin, the distance is 1.64 Å and the frequency is 77 cm-1. Little mixing of metal and porphyrin orbitals takes place; the two lowest unoccupied and the two highest occupied MOs hardly differ from those in porphyrin, but lower MOs are considerably rearranged.

    Original languageEnglish
    Pages (from-to)297-301
    Number of pages5
    JournalInorganic Chemistry: including bioinorganic chemistry
    Volume7
    Issue number4
    DOIs
    Publication statusPublished - 1977

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