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AbstractAbstract
[en] By the Hartree-Fock Roothaan method in CNDO/2 approximation equilibrium distances, binding energies and electronic density distribution for metalloporphyrin complexes Li+[PP]2-, Na+[PP]2-, Be2+[PP]2- and Mg2+[PP]2- with O2, CO, OH- and CN- extraligands are calculated. It is shown that the interaction of oxygen molecule with metalloporphyrin containing Mg2+ ion, qualitatively differs from the interaction with other metalloporphyrins and extrligands. The calculations show that the binding energy ion-nitrogen alom of the porphyrin molecule which is equal for the ion 70 kJ/mol practically does not change in case of addition of extraligands
Original Title
Vzaimodejstvie ehkstraligandov O2, CO, OH- i CN- s metalloporfirinami shchelochnykh i shchelochnozemel'nykh metallov
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Journal Article
Journal
Koordinatsionnaya Khimiya; ISSN 0132-344X; ; v. 10(2); p. 147-150
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