Ecosystem functions and densities of contributing functional groups respond in a different way to chemical stress

Steric contributions to CO binding in he

Steric contributions to CO binding in heme proteins: a density functional analysis of FeCO vibrations and deformability

✍ Pawel M. Kozlowski; Kathleen M. Vogel; Marek Z. Zgierski; Thomas G. Spiro 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 202 KB

Non-local Density Functional Theory (DFT) is applied to the calculation of geometry and vibrational frequencies of Fe^II^ (porphine)(imidazole)(CO), a model for CO adducts of heme proteins. Bond distances and angles are in agreement with crystallographic data, and frequencies are correctly calculate