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CNDO-molecular orbital calculations of MnO4−and MnF64−

✍ Scribed by D. W. Clack; M. S. Farrimond

Publisher
Springer
Year
1970
Tongue
English
Weight
186 KB
Volume
19
Category
Article
ISSN
1432-2234

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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-

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Semi-empirical CNDO/2 MO calculations are reported for the ground states of porphyrin, 2,4-divinylporphyrin (DVP), and alpha, beta, gamma, delta-tetraphenylporphyrin (TPP). Results for TPP refer to the conformation with all phenyl groups perpendicular to the porphyrin ring, calculated to be 108 kJ m

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CND0/2 calculations for hydrogen bond interaction of Hz0 and HF and the charge transfer interaction of chlorine with benzene have been carried out. While the dissociation energies for hydrogen bond interactions are satisfactory, they are large for charge transfer interactions. The axial model for t