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Geometry optimization, FTIR, molecular electrostatic surface potential and fukui function of 3-hydroxy-4-methoxybenzaldehyde: A DFT study

. C. Smitha Rose, T. Suthan, S. Mary Delphine, and C. Cynitha Wise Bell.


Abstract

The theoretical analyses of 3-hydroxy-4-methoxybenzaldehyde have been carried out using the density functional theory (DFT) based on B3LYP level at 6-311G(d, p) by Gaussian program. The molecular geometry shows good agreement with the experimental and theoretical bond lengths and bond angles. The atomic charges and vibrational wavenumbers of FTIR for 3-hydroxy-4-methoxybenzaldehyde were also calculated using the same basic set. The reactivity of a molecule was analysed using ionization potential (I), electron affinity (A), electronegativity (χ) chemical potential hardness (μ), global hardness (ƞ), global softness (δ) and electrophilicity index (ω). The molecular electrostatic surface potential (MESP) and local reactivity descriptors (fukui functions) have undergone the same level of theoretical study for the title compound.

Keywords: Density Functional Theory, FTIR, Molecular Electrostatic Surface Potential and Fukui Function.

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