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• W2000947554 startingPage "1783" @default.
• W2000947554 abstract "The molecular geometry, vibrational frequencies, 1H and 13C NMR chemical shifts, UV–vis spectra, HOMO–LUMO analyses, molecular elektrostatic potantials (MEPs), thermodinamic properties and atomic charges of 3- and 4-Nitrobenzaldehyde oxime (C7H6N2O3) molecules have been investigated by using Hartree–Fock (HF) and density functional theory (DFT/B3LYP) methods with the 6–311++G(d, p) basis set. The calculated optimized geometric parameters (bond lenghts and bond angles), the vibrational frequencies calculated and 13C and 1H NMR chemical shifts values for the mentioned compounds are in a very good agreement with the experimental data. Futheremore, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) have been simulated and the transition states, energy band gaps and molecular electrostatic potantial (MEP) maps for each oxime compound have been determined. Additionally, we also report the infrared intensities and Raman activities for the compounds under study." @default.
• W2000947554 created "2016-06-24" @default.
• W2000947554 creator A5029575447 @default.
• W2000947554 creator A5068886495 @default.
• W2000947554 date "2011-09-01" @default.
• W2000947554 modified "2023-09-25" @default.
• W2000947554 title "A study on quantum chemical calculations of 3-, 4-nitrobenzaldehyde oximes" @default.
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• W2000947554 doi "https://doi.org/10.1016/j.saa.2011.05.057" @default.
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