Spectral Physics of Stable Cu(III) Produced by Oxidative Addition of an Alkyl Halide.
En CaoMengtao SunPublished in: International journal of molecular sciences (2023)
In this paper, we theoretically investigated spectral physics on Cu(III) complexes formed by the oxidative addition of α-haloacetonitrile to ionic and neutral Cu(I) complexes, stimulated by recent experimental reports. Firstly, the electronic structures of reactants of α-haloacetonitrile and neutral Cu(I) and two kinds of products of Cu(III) complexes are visualized with the density of state (DOS) and orbital energy levels of HOMO and LUMO. The visually manifested static and dynamic polarizability as well as the first hyperpolarizability are employed to reveal the vibrational modes of the normal and resonance Raman spectra of two Cu(III) complexes. The nuclear magnetic resonance (NMR) spectra are not only used to identify the reactants and products but also to distinguish between two Cu(III) complexes. The charge difference density (CDD) reveals intramolecular charge transfer in electronic transitions in optical absorption spectra. The CDDs in fluorescence visually reveal electron-hole recombination. Our results promote a deeper understanding of the physical mechanism of stable Cu(III) produced by the oxidative addition of an alkyl halide.
Keyphrases
- magnetic resonance
- aqueous solution
- metal organic framework
- high resolution
- energy transfer
- density functional theory
- ionic liquid
- magnetic resonance imaging
- physical activity
- gene expression
- emergency department
- genome wide
- solar cells
- mental health
- oxidative stress
- mass spectrometry
- dna damage
- molecular dynamics simulations
- dna repair
- single cell
- perovskite solar cells
- raman spectroscopy
- visible light