title: Single- and double-linkage isomerism in a six-coordinate iron porphyrin containing nitrosyl and nitro ligands.
abstract: Density Functional theoretical calculations confirm the experimental observation that the low-temperature photolysis of (TPP)Fe(NO)(NO2) (as a KBr pellet) results in the generation of linkage isomers involving the axial NO and NO2 groups and suggest the possible formation of the double linkage isomer (TPP)Fe(ON)(ONO). The energy difference between the ground state (porphine)Fe(NO)(NO2) and the double-linkage isomer (porphine)Fe(ON)(ONO) is 1.57 eV, which is comparable to the 1.59 eV calculated previously for the nitrosyl-to-isonitrosyl linkage isomerism in the five-coordinate (porphine)Fe(NO) analogue.
authors.affiliation: Department of Chemistry and Biochemistry, University of Oklahoma, 620 Parrington Oval, Norman, Oklahoma 73019, USA.
authors.forename: Jonghyuk
authors.initials: J
authors.lastname: Lee
authors.forename: Andrey Yu
authors.initials: AY
authors.lastname: Kovalevsky
authors.forename: Irina V
authors.initials: IV
authors.lastname: Novozhilova
authors.forename: Kimberly A
authors.initials: KA
authors.lastname: Bagley
authors.forename: Philip
authors.initials: P
authors.lastname: Coppens
authors.forename: George B
authors.initials: GB
authors.lastname: Richter-Addo
mesh_terms: D007501:Iron / Q000737:chemistry* / Q000378:metabolism*; D007536:Isomerism; D008024:Ligands; D008968:Molecular Conformation; D009584:Nitrogen / Q000737:chemistry* / Q000378:metabolism*; D011166:Porphyrins / Q000737:chemistry* / Q000378:metabolism*
chemical_list: D008024:Ligands; D011166:Porphyrins; D007501:Iron; D009584:Nitrogen