Spectroscopic properties, NLO, HOMO-LUMO and NBO of maltol.

Maltol (3-hydroxy-2-methyl-4pyrone) is widely known as metal ions chelator with many practical applications in catalysis, medicine and food chemistry. The FTIR and FT-Raman spectra of maltol have been recorded in the region 4000-400 and 4000-50 cm(-1), respectively. The conformational analysis, optimized geometry, frequency and intensity of the vibrational bands of maltol were obtained by the density functional theory (DFT) with complete relaxation in the potential energy surface using 6-31G* basis set. The observed and the calculated frequencies are found to be in good agreement. The (1)H and (13)C NMR spectra have been recorded and (1)H and (13)C nuclear magnetic resonance chemical shifts of the molecule were also calculated using the gauge independent atomic orbital (GIAO) method and their respective linear correlations were obtained. The electronic properties HOMO and LUMO energies were measured. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound were calculated. The Mulliken charges, the values of electric dipole moment (μ) of the molecule were computed using DFT calculations. The first order hyperpolarizability (βo) and related properties (β, αo and Δα) of both are calculated using B3LYP/6-31G* method on the finite-field approach. The calculated first hyperpolarizability shows that the molecules are an attractive molecule for future applications in non-linear optics. The intramolecular contacts have been interpreted using Natural Bond Orbital (NBO).