화학공학소재연구정보센터
Journal of the American Chemical Society, Vol.117, No.3, 935-954, 1995
Structural and Molecular Mechanics - Studies on Highly Ruffled Low-Spin (Porphinato)Iron(III) Complexes
A new molecular mechanics (MM) force field model for six-coordinate low-spin imidazole and pyridine complexes of ferric porphyrins has been used with a modified version of the program MM2(87) to investigate the planar and ruffled conformations of [Fe(TMP)(L)(2)](+) complexes, where L = a pyridine or imidazole derivative. All currently available X-ray structures in this class were used to gauge parametrization of the force field, including that of [Fe(TMP)(1,2-Me(2)Im)(2)]ClO4, whose preparation, Mossbauer spectrum, and X-ray structure determination are described. [Fe(TMP)(1,2-Me(2)Im)(2)]ClO4 has the most ruffled core of any iron(III) porphyrin described to date, with. mean absolute core atom displacements C-a, C-b, C-m, and C-av of 0.41, 0.28, 0.72, and 0.42 Angstrom, respectively.