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Updated: Aug 19, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
An unexpected bonding interaction between dxy and a1u orbitals mediated by porphyrin deformation
Ru-Jen Cheng1, Yen-Ku Wang, Ping-Yu Chen
1Department of Chemistry, National Chung-Hsing University, Taichung, Taiwan 402, Republic of China. rjcheng@mail.nchu.edu.tw
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.
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