An Experimental and Density Functional Theoretical Investigation of Iron-57 Mössbauer Quadrupole Splittings in Organometallic and Heme-Model Compounds: Applications to Carbonmonoxy-Heme Protein Structure

Autor:	Charles E. Schulz, Renzo Salzmann, William A. Arnold, Robert H. Havlin, Mark Wojdelski, Nathalie Godbout, Eric Oldfield
Rok vydání:	1998
Předmět:	Hemeprotein Chemistry Inorganic chemistry Trimethylphosphine General Chemistry Biochemistry Catalysis Nitrosobenzene Crystallography chemistry.chemical_compound Colloid and Surface Chemistry Quadrupole Mössbauer spectroscopy Pyridine Density functional theory Nonane
Zdroj:	Journal of the American Chemical Society. 120:3144-3151
ISSN:	1520-5126 0002-7863
Popis:	We have investigated the 57Fe Mossbauer quadrupole splittings in the following compounds by using density functional theory, and in some cases via experiment: Fe(CO)3(cyclo-butadiene), Fe(CO)5, Fe(CO)3(1,4−butadiene), CpFe(CO)2Me, Fe(CO)3(propenal), CpFe(CO)2Cl, (CO)(pyridine)(DMGBPh2)2Fe(II) (DMG = dimethylglyoximato), (CO)(pyridine)(DMGBBN)2Fe(II) (BBN = 9-borabicyclo[3.3.1]nonane), (CO)(1-methylimidazole)(5,10,15,20-tetraphenylporphinato)Fe(II), (CO)(pyridine)(5,10,15,20-tetraphenyl-porphinato)Fe(II), (nitrosobenzene)(pyridine)(5,10,15,20-tetraphenylporphinato)Fe(II), (pyridine)2(5,10,15,20-tetraphenylporphinato)Fe(II), (1-methylimidazole)2(5,10,15,20-tetramesitylporphinato)Fe(II), and (trimethylphosphine)2(2,3,7,8,12,13,17,18-octaethylporphinato)Fe(II). The electric field gradients at iron were evaluated by using a locally dense basis approach: a Wachters' all electron representation for iron, a 6-311++G2d basis for all atoms directly bonded to iron, and either a 6-31G* basis for all other atoms or,...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b165c9ef28c5e809de9ac1258ac1b083 https://doi.org/10.1021/ja972619f Zobrazit plný text záznamu