Experimental and Computational Evidence for 1,4-Diradical Intermediates in Reactions of Cobalt Fluorocarbene Complexes with Terminal Aryl-alkynes to give Metallacyclobutenes
Sign Up to like & getrecommendations! Published in 2017 at "Organometallics"
DOI: 10.1021/acs.organomet.7b00344
Abstract: Cobalt fluorocarbene complex CpCo(═CF(CF3))(PPh2Me) (Cp = η5-cyclopentadienyl) reacts with para-substituted phenylacetylenes to furnish partially fluorinated cobaltacyclobutene complexes [Cp(PPh2Me)Co{κ2-C(Ar)═CHCF(CF3)}], which were isolated and characterized by elemental analysis, multinuclear NMR and UV–vis spectroscopy, and X-ray crystallography. The… read more here.
Keywords: computational evidence; cobalt fluorocarbene; diradical intermediates; evidence diradical ... See more keywords
Computational Evidence for Tunneling and a Hidden Intermediate in the Biosynthesis of Tetrahydrocannabinol.
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DOI: 10.1021/jacs.1c11981
Abstract: Quantum tunneling is computed for a reaction sequence that models the conversion of the ortho-quinone methide of cannabigerolic acid 1 to the decarboxylated product (-)-trans-Δ9-tetrahydrocannabinol (THC, 3). This calculation is the first to evaluate multidimensional… read more here.
Keywords: computational evidence; hidden intermediate; evidence tunneling; reaction ... See more keywords
Computational Evidence for the Crucial Role of Dipole Cross-Correlations in Polar Glass-Forming Liquids.
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DOI: 10.1103/physrevlett.129.025501
Abstract: In this Letter, we analyze the dipole-dipole correlations obtained from the molecular dynamics simulations for strongly and weakly polar model liquids. As a result, we find that the cross-correlations' contribution to the system's total dipole… read more here.
Keywords: cross correlations; computational evidence; glass forming; forming liquids ... See more keywords
Assessing the Development of Digital Scientific Literacy With a Computational Evidence-Based Reasoning Tool
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DOI: 10.1177/07356331221081484
Abstract: The evolving digital world requires scientifically literate citizens who are able to critically evaluate Internet sources of varying credibility. Instruction on evidence evaluation in postsecondary education often focuses on peer-review as a singular indicator of… read more here.
Keywords: evidence; digital scientific; evidence based; computational evidence ... See more keywords
Computational evidence on the distributive properties of monetary policy
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DOI: 10.5018/economics-ejournal.ja.2018-62
Abstract: Abstract Empirical studies have pointed out that monetary policy may significantly affect income and wealth inequality. To investigate the distributive properties of monetary policy the authors resort to an agent-based macroeconomic model where firms, households… read more here.
Keywords: computational evidence; policy; monetary policy; properties monetary ... See more keywords