Tag: absorption spectra.

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Kinetic Studies in the Oxidation of 2-aryl-3-Hydroxychromenones Using Sodium Hypochlorite (NaOCl) as an Oxidant

It has been reported that sodium hypochlorite (NaOCl) was used to oxidise 3-hydroxy flavone (3-HF) and 3-hydroxy-2-(thiophene-2-yl)-4H-chromen-4-one (THC). IR, 1H-NMR, and ESI-MS spectroscopic techniques were used to identify 3-hydroxy-2,3-dimethoxy-2-phenylchroman-4-one (1a) as the product of 3-HF in methanol (MeOH) as the solvent. There are no adverse effects in the production of this product. The yield of…
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February 21, 2022 0

Relaxed Hartree-Fock (RxHF) Approach to use ab-initio Quantum Computation for Bigger Systems

The Application of ab-initio quantum theory is restricted for bigger systems due to huge computation costs. In this work a new approach is described which allows us to apply an ab-initio quantum method for bigger systems. It is shown that the dynamical electron correlation may be achieved by relaxing Pauli’s exclusion principle partially. Thus, a…
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June 23, 2020 0