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

✍ Scribed by S.J. Chantrell; C.A. McAuliffe; R.W. Munn; A.C. Pratt; R.F. Weaver

Publisher: Elsevier Science
Year: 1977
Weight: 306 KB
Volume: 7
Category: Article
ISSN: 0006-3061
DOI: 10.1016/s0006-3061(00)81028-5

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✦ Synopsis

CNDO/2 calculations are reported for dilithium and disodium porphyrin. The total energy is calculated as a function of the metal-ring distance for symmetrical (D4h) structures. For dilithium porphyrin, the equilibrium metal-ring distance is 0.87 A and the metal-metal vibrational frequency is 123 cm-1. For disodium porphyrin, the distance is 1.64 A 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.

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