Synthesis, characterization and relativistic DFT studies of fac-Re(CO)3(isonicotinic acid)2Cl complex
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.09.065
Abstract: Abstract In this work, new fac-Re(CO)3(PyCOOH)2Cl from isonicotinic acid ligand has been prepared. The complex was characterized by structural (single-crystal X-ray diffraction), elemental analysis and spectroscopic (FTIR, NMR, UV–vis spectroscopy) methods. DFT and TDDFT calculations… read more here.
Keywords: relativistic dft; isonicotinic acid; dft studies; characterization relativistic ... See more keywords
Cyanide linkage isomerism in cerium(III) and uranium(III) complexes. A relativistic DFT study
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Organometallic Chemistry"
DOI: 10.1016/j.jorganchem.2017.03.002
Abstract: The chemistry of cyanide complexes of the f-elements has witnessed significant recent advances, showing in particular the remarkable ability of the cyanide ligand to stabilize uranium compounds in their +3 to +6 oxidation states and its capacity… read more here.
Keywords: iii; relativistic dft; cerium; coordination ... See more keywords
Electrochemical behaviors and relativistic DFT calculations to understand the terminal ligand influence on the [Re6(μ3-Q)8X6]4− clusters
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DOI: 10.1039/c7nj05114j
Abstract: A Born–Haber thermodynamic cycle was used to determine the redox potential in a series of rhenium(III) clusters of the form [Re6(μ3-Q)8X6]4− where Q = S2− and Se2− and X = F−, Cl−, Br−, I−, CN−,… read more here.
Keywords: electrochemical behaviors; relativistic dft; calculations understand; re6 8x6 ... See more keywords