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531 results
  • Resolution-of-the-identity approximation for complex-scaled basis functions. [Journal Article]
    J Chem Phys 2019; 151(11):111101Hernández Vera M, Jagau TC
  • A resolution-of-the-identity (RI) approximation for two-electron integrals over Gaussian basis functions with a complex-scaled exponent is presented. Such functions are used in non-Hermitian quantum mechanics to represent electronic resonances by L2 integrable wave functions with complex energies. We have implemented this new RI approximation for second-order Møller-Plesset perturbation (MP2) the…
  • [Cr(pincer2-)]2 as an electron shuttle for reductively promoted hydrazine disproportionation. [Journal Article]
    Dalton Trans 2019; 48(31):11642-11646Labrum NS, Caulton KG
  • We describe here delivery of hydrazine to a reducing, low oxidation state chromium bound to a proton responsive ligand which has already been deprotonated. Reaction of PhHNNH2 at a 4 : 1 mole ratio with the bis-(pyrazolate)pyridyl pincer ligated reducing agent [CrIIL]2 gives prompt conversion to [CrL2(PhNH2)2(μ-PhHNN)], with release of NH3 and C6H6, a new disproportionation of the hydrazine, with…
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