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標題: Paramagnetic NMR Shifts for Saddle-Shaped Five-Coordinate Iron(III) Porphyrin Complexes with Intermediate-Spin Structure
作者: Chen, Ching-Chin
Peter, P.-Y.Chen
關鍵字: density functional calculations;electronic structure;iron;NMR spectroscopy;porphyrins
Project: Angewandte Chemie, Volume 51, Issue 37, page(s) 9325–9329.
Calculable results: Complex density functional calculations and spin distribution analyses have been performed for planar and saddled iron(III) porphyrin complexes (see picture). The spin populations and the extent of the interactions between the metal and the porphyrin orbitals were determined, which can explain the large change of meso-carbon atom chemical shifts observed for different porphyrin ligands.
DOI: 10.1002/anie.201203308
Appears in Collections:化學系所

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