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Article

An electrostatic model for the frequency shifts in the carbonmonoxy stretching band of myoglobin: correlation of hydrogen bonding and the stark tuning rate.

Journal of the American Chemical Society - 6 Nov 2002

Franzen Stefan

Abstract excerpt

The effect of internal and applied external electric fields on the vibrational stretching frequency for bound CO (nu(CO)) in myoglobin mutants was studied using density functional theory. Geometry optimization and frequency calculations were carried out for an imidazole-iron-porphine-carbonmonoxy adduct with various small molecule hydrogen-bonding groups. Over 70 vibrational frequency calculations of different...

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Identifiers

PMID: 12405856
DOI: 10.1021/ja017708d

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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