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Electronic Structure of Non‐Heme High‐Valent Oxoiron Complexes with the Unprecedented [Fe 2 (μO) 2 ] 3+ Core
Author(s) -
Ghosh Abhik,
Almlöf Jan,
Que Lawrence
Publication year - 1996
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199607701
Subject(s) - electronic structure , ground state , density functional theory , diagram , crystallography , amine gas treating , chemistry , atomic physics , physics , materials science , computational chemistry , mathematics , organic chemistry , statistics
The electronic structure and the optimized geometry correlate! The results of local density functional calculations on [(tpa)Fe(μO) 2 Fe(tpa)] 3+ (tpa = tris(2‐pyridylmethyl)amine) are consistent with experimental findings and provide a rationale for the quartet ground state (sketched out in the energy diagram on the right).