Study of the molecular structure, electronic and chemical properties of Rubescin D molecule
作者： R.A. Yossa Kamsi , G.W. Ejuh , P. Mkounga , J.M.B. Ndjaka
DOI: 10.1016/J.CJPH.2019.10.016
关键词: Proton NMR 、 Polarizability 、 Electronic structure 、 Materials science 、 Band gap 、 Carbon-13 NMR 、 Molecular physics 、 Dipole 、 Raman spectroscopy 、 Hyperpolarizability
摘要: Abstract The electronic structure, spectroscopic (IR, Raman, NMR) and NLOs properties of Rubescin D have been evaluated. Good agreement with experimental results were found for 3JH-H coupling constant, IR intensity, 1H NMR, 13C NMR. Raman vibrational frequencies interpreted. global reactivity descriptors calculated. Hyperpolarizability, polarizability, dipole moment energy gap values permit us to conclude that D, has good linear nonlinear optical applications can be used as insulator in many electronics devices. During polarization the charge is transfer between x y direction.
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