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Published in 2018 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2018.06.013
Abstract: Abstract The magnetically-active dinuclear metal complexes with previously unstudied di-o-quinone ligands comprising paramagnetic acene linkers have been investigated with the use of density functional theory quantum-chemical calculations (UTPSSh/UB3LYP/6-311++G(d,p)). Two types of linker groups are considered:…
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Keywords:
comprising paramagnetic;
dinuclear metal;
computational modeling;
linker groups ... See more keywords