Abstract
We have performed ab initio pseudopotential calculations to study the effects of structural deformations of iron porphyrin on the configuration of a carbon monoxide ~CO! attached to it. We have considered two proximal deformations around the heme group: ~i! rotation of a pyrrole ring in the iron porphyrin, and ~ii! rotation of the imidazole side chain bound to the iron atom. We have identified induced changes of the atomic geometry and the electronic structure of the iron porphyrin‐CO complex, and the results elucidate the microscopic nature of the CO interaction with the iron porphyrin. Implications on the controversies over the binding angle of the CO molecule on the iron porphyrin under different circumstances are discussed. A potential application to the simulation-based chemical sensor design is also discussed. @S1063-651X~99!10002-3#
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