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- W4313367535 endingPage "100871" @default.
- W4313367535 startingPage "100871" @default.
- W4313367535 abstract "The quantum mechanical DFT method is used to analyze spectral study for the title compound 4-chloroacetophenone (4CAPN) and the observations are compared with experimental results. The geometrical parameters bond lengths and bond angles are generated by DFT method with 6–311++G(d,p) basis set. Using solvents water, DMSO, ethanol and methanol, NLO properties are calculated, global descriptors are computed from HOMO-LUMO orbitals, the reactivity sites are analyzed from Molecular Electrostatic Potential (MEP) studies. From UV spectral analysis, UV–Vis spectra of 4CAPN are simulated and analyzed using the represented solvents. From Fukui function analysis, the electrophilic and nucleophilic spots are acknowledged. Using Multiwave function, the wave functional properties such as ELF, LOL and RDG are investigated in gas phase. Using Hirshfeld analysis, the molecular interactions are predicted." @default.
- W4313367535 created "2023-01-06" @default.
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- W4313367535 date "2023-02-01" @default.
- W4313367535 modified "2023-09-25" @default.
- W4313367535 title "Structural vibrational analysis (FT-IR, FT-Raman), electronic studies based on solvents (UV–Vis, non-linear optics, frontier molecular orbitals, molecular electrostatic potential, natural bond orbital and Fukui evaluation) and Hirshfeld surface analysis on 4-chloroacetophenone" @default.
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- W4313367535 doi "https://doi.org/10.1016/j.jics.2022.100871" @default.
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