Simulation of non-Condon enhancement and interference effects in the resonance Raman intensities of metalloporphyrins

Article Abstract:

The successful simulation of Q-band resonant enhancement of the Raman-active vibrations of nickel porphine is demonstrated. Both coordinate-independent and coordinate-dependent contributions to the scattering amplitude are considered. Trends observed in the experimental data which originate owing to interference between A-term and B-term scattering contributions were accurately reproduced. This underscores the reliability of the relative magnitudes and phase of the Condon and non-Condon parameters which are computed at the INDO level as the vibrational properties of the molecule are accounted for.

Metalloproteins, Raman effect, Resonance, Resonance (Physics)

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Low-lying spin states of iron(II) porphine

Article Abstract:

A study was conducted to analyze the low-lying spin states of iron(II) porphine. Density functional theory was utilized to carry out quantum-chemical computations of molecular potential surfaces. The force field for each spin state was evaluated to determine the frequency of vibrations involving iron motion. Experimental results indicated five modes supporting large amplitude motions of the iron atom.

Iron, Iron (Metal), Atoms

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Computational modeling of metalloporphyrin structure and vibrational spectra: porphyrin ruffling in NiTPP

Article Abstract:

Research extending density functional theory-scaled quantum mechanical analysis to infrared and resonance Raman spectra of nickel(II) tetraphenylporphyrin is presented. Emphasis is placed on the prediction, from first principles, of the activation of a growing number of vibrational modes as the symmetry is lowered.

Raman spectroscopy

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