An unexpected bonding interaction between dxy and a1u orbitals mediated by porphyrin deformation.
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.
Cheng
Ru-Jen
RJ
Department of Chemistry, National Chung-Hsing University, Taichung, Taiwan 402, Republic of China. rjcheng@mail.nchu.edu.tw
Wang
Yen-Ku
YK
Chen
Ping-Yu
PY
Han
Ya-Ping
YP
Chang
Chih-Ching
CC