Vibrational assignment of the spectral data, molecular dipole moment, polarizability, first hyperpolarizability, HOMO–LUMO and thermodynamic properties of 5-nitoindan using DFT quantum chemical calculations

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2014-01, Vol.118, p.663-671
• Main Authors: Krishna Kumar, V., Sangeetha, R., Barathi, D., Mathammal, R., Jayamani, N.
• Format: Article
• Language: English
• Subjects: 5-Nitroindan; Density functional theory; FT-Raman; FTIR; HOMO and LUMO; NMR chemical shifts
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2013.08.089

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra, hyperpolarizability, HOMO, LUMO, NMR analysis of 5-nitroindan. •The experimental result of 5-nitroindan are compared with computed values.•The Mulliken population analysis on atomic charges and the HOMO–LUMO energy were also calculated.•1H and 13CNMR chemical shifts have been compared with experimental values.•Polarizability, hyperpolarizability and total dipole moment have been calculated.•Electrostatic potential has been studied for predicting active sites. The vibrational spectra of 5-nitroindan (NI) was computed using B3LYP methodology with 6-31G* and 6-31G** basis sets. The FTIR and FT-Raman spectra were recorded in the region 4000–400cm−1 and 4000–50cm−1 respectively. A similarity was achieved between the observed and calculated frequencies by refinement of the scale factors. The 1H and 13CNMR chemical shifts results were also compared with the experimental values. The Mulliken charges, the values of electric dipole moment (μ) of the molecule were computed using DFT calculations. The first order hyperpolarizability (β0) and related properties (β, α0, and Δα) of both are calculated using B3LYP method on the finite-field approach. The electronic properties HOMO and LUMO energies are calculated. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound were calculated.