These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: 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.
    Author: Krishna Kumar V, Sangeetha R, Barathi D, Mathammal R, Jayamani N.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 24; 118():663-71. PubMed ID: 24096062.
    Abstract:
    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 4000-400 cm(-1) and 4000-50 cm(-1) respectively. A similarity was achieved between the observed and calculated frequencies by refinement of the scale factors. The (1)H and (13)CNMR 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.
    [Abstract] [Full Text] [Related] [New Search]