شماره ركورد كنفرانس :
4865
عنوان مقاله :
Interaction of CO and NO with Heme-FeIII in Gas Phase
پديدآورندگان :
Aarabia M aarabi.chem@yahoo.com University of Isfahan؛ , Shafizadehb N niloufar.shafizadeh@u-psud.fr University of Paris-sud؛ , de la Landec A aurelien.de-la-lande@u-psud.fr University of Paris-sud؛ , Soepd B benoit.soep@cea.fr University of Paris-sud؛ , Omidyana R reza.omidyan@u-psud.fr University of Isfahan؛
كليدواژه :
ferric heme , DFT calculations , ligand binding , ferric porphyrin.
عنوان كنفرانس :
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
چكيده فارسي :
The binding energy of CO and NO to isolated ferric heme, [FeIIIP]+ has been determined in the presence and absence of methylimidazole in 5th axial position, as histidine model at DFT/ADFT levels and compared with experimental results of a cooled ion-trap molecular beam set-up. It is found that the presence of methylimidazole strongly weakens the FeIII–ligand bond and affects the nature of interaction prominently.
