Title : Magnetic circular dichroism of phthalocyanine (m=mg, zn) and tetraazaporphyrin (m=mg, zn, ni) metal complexes. A computational study based on time-dependent density functional theory.

Pub. Date : 2008 May 19

PMID : 18433093






1 Functional Relationships(s)
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1 For the aza systems MgTAP and ZnTAP, the simulated MCD spectra in the Soret region are dominated by the two one-electron excitations 2a2u-->2eg and 1a2u-->2eg and has the appearance of a positive A term (with values between 1.33-1.55, depending on the MTAP system) made asymmetric by a negative B term, in good agreement with experiment. Azathioprine methylthioadenosine phosphorylase Homo sapiens