Cu2+ in liquid ammonia - The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics
Sign Up to like & getrecommendations! Published in 2020 at "Journal of computational chemistry"
DOI: 10.1002/jcc.26379
Abstract: The impact of solvent flexibility and electron correlation on the simulation results of Cu2+ in liquid ammonia has been investigated via an ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulation approach. To… read more here.
Keywords: electron correlation; impact solvent; solvent flexibility; flexibility electron ... See more keywords
Impact of Solvent Polarity on the Ligand Configuration in Tetravalent Thorium N-Donor Complexes.
Sign Up to like & getrecommendations! Published in 2021 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.0c03213
Abstract: A combined NMR spectroscopic and theoretical study on the complexation of diamagnetic Th(IV) with 2,6-bis(5,6-dipropyl-1,2,4-triazin-3-yl)pyridine (nPr-BTP) was performed. Different ligand configurations were observed for [Th(nPr-BTP)3]4+ complexes depending on the solvent's ability to actively form hydrogen… read more here.
Keywords: solvent polarity; polarity ligand; btp; impact solvent ... See more keywords