Correlation of Carbon-13 and Oxygen-17 Chemical Shifts and the Vibrational Frequency of Electrically Perturbed Carbon Monoxide: A Possible Model for Distal Ligand Effects in Carbonmonoxyheme Proteins

Joseph D. Augspurger, Clifford E. Dykstra, Eric Oldfield

Research output: Contribution to journalArticlepeer-review

Abstract

Ab initio calculations have been carried out that demonstrate an essentially linear correlation between the vibrational frequency of carbon monoxide and its carbon-13 and oxygen-17 chemical shifts, under a variety of external electrical influences. However, the correlations for carbon-13 and oxygen-17 shifts turn out be in opposite directions. Electronic structure calculations reveal that it is polarization of the electron charge density along the intermolecular axis that changes the chemical shielding oppositely for the carbon and oxygen nuclei. Recent experiments have pointed to just such a correlation in a wide range of carbonmonoxyheme proteins, and so electrical perturbation is a possible cause of distal ligand effects. Furthermore, the experimentally determined correlation of the vibrational frequency with oxygen-17 quadrupole coupling constants is also seen in the calculations.

Original languageEnglish (US)
Pages (from-to)2447-2451
Number of pages5
JournalJournal of the American Chemical Society
Volume113
Issue number7
DOIs
StatePublished - 1991

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Biochemistry
  • Colloid and Surface Chemistry

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