Modeling ligand electrochemical parameters by repulsion‐corrected eigenvalues
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26536
Abstract: Ligand electrochemical parameters, EL, more commonly known as Lever parameters, have played a major research role in understanding redox processes involved in inorganic electrochemistry, enzymatic reactions, catalysis, solar cells, biochemistry, and materials science. Despite their… read more here.
Keywords: parameters repulsion; lever parameters; electrochemical parameters; modeling ligand ... See more keywords
Ligand Electrochemical Parameter Approach to Molecular Design. σ-Donation, π-Back Donation, and Other Metrics in Ruthenium(II) Dinitrogen Complexes.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.1c02707
Abstract: Using the density functional theory, [(N2)RuIIL5]n+ species are studied in silico. The properties of the Ru-N2 bond are derived, including σ-donation, π-back donation, Ru-N and N-N bond lengths and bond orders, net charges and NN… read more here.
Keywords: ligand electrochemical; donation; design; donation back ... See more keywords