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

doi:10.1016/S0006-3061(00)81028-5

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

^*Corresponding author for this work

University of Manchester (UOM)

Research output: Contribution to journal › Article › peer-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 (D_4h) 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 language	English
Pages (from-to)	297-301
Number of pages	5
Journal	Inorganic Chemistry: including bioinorganic chemistry
Volume	7
Issue number	4
DOIs	https://doi.org/10.1016/S0006-3061(00)81028-5
Publication status	Published - 1977

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

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 {\AA} and the metal-metal vibrational frequency is 123 cm-1. For disodium porphyrin, the distance is 1.64 {\AA} 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.",

author = "Chantrell, {S. J.} and McAuliffe, {C. A.} and Munn, {R. W.} and Pratt, {A. C.} and Weaver, {R. F.}",

year = "1977",

doi = "10.1016/S0006-3061(00)81028-5",

language = "English",

volume = "7",

pages = "297--301",

journal = "Inorganic Chemistry: including bioinorganic chemistry ",

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TY - JOUR

T1 - CNDO molecular orbital calculations on porphyrins - II. Ground states of dilithium and disodium porphyrin

AU - Chantrell, S. J.

AU - McAuliffe, C. A.

AU - Munn, R. W.

AU - Pratt, A. C.

AU - Weaver, R. F.

PY - 1977

Y1 - 1977

N2 - 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.

AB - 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.

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AN - SCOPUS:0017715310

SN - 0020-1669

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JO - Inorganic Chemistry: including bioinorganic chemistry

JF - Inorganic Chemistry: including bioinorganic chemistry

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ER -

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

Abstract

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