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Is Allred's [Hg(cyclam)] 3+ a True Mercury(III) Complex?
Author(s) -
Hrobárik Peter,
Kaupp Martin,
Riedel Sebastian
Publication year - 2008
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200802233
Subject(s) - cyclam , mercury (programming language) , chemistry , electron paramagnetic resonance , excitation , electronic structure , hyperfine structure , computational chemistry , atomic physics , physics , nuclear magnetic resonance , quantum mechanics , metal , computer science , organic chemistry , programming language
Relativistic density functional calculations are used to examine the spectroscopic parameters of [Hg(cyclam)] 3+ (cyclam=1,4,8,11‐tetraazacyclotetradecane; see picture), which is thought to contain Hg 3+ , and to analyze its electronic structure. Although the computed EPR parameters and excitation energies are consistent with the experimental data, a detailed analysis of the electronic structure contradicts the assignment as an Hg III complex.