title: An unexpected bonding interaction between dxy and a1u orbitals mediated by porphyrin deformation.
abstract: Through density functional calculation and NMR spectroscopy, an unusual intermediate-spin electronic structure (d(xz)d(yz))3(d(xy))1(d(z)2)1 has been assigned to the six-coordinate saddled [Fe(OETPP)(THF)2]+ complex instead of the corresponding ruffled [Fe(TiPrP)(THF)2]+ complex.
authors.affiliation: Department of Chemistry, National Chung-Hsing University, Taichung, Taiwan 402, Republic of China. rjcheng@mail.nchu.edu.tw
authors.forename: Ru-Jen
authors.initials: RJ
authors.lastname: Cheng
authors.forename: Yen-Ku
authors.initials: YK
authors.lastname: Wang
authors.forename: Ping-Yu
authors.initials: PY
authors.lastname: Chen
authors.forename: Ya-Ping
authors.initials: YP
authors.lastname: Han
authors.forename: Chih-Ching
authors.initials: CC
authors.lastname: Chang