title: An experimental and theoretical study of the vibrational spectra and structure of Isosorbide dinitrate.
abstract: The present work aims at exploring the vibrational spectra of Isosorbide dinitrate and its chemical activity in a five membered ring system. The FT-IR and FT-Raman spectral studies of the Isosorbide dinitrate (ISDN) were carried out. The equilibrium geometry, various bonding features and harmonic vibrational frequencies of ISDN have been calculated using B3LYP density functional theory (DFT) with 6-31G(d,p) as basis set. The calculated HOMO and LUMO energies and density of states (DOS) show the chemical activity of the molecule. Good correlations between the experimental (1)H and (13)C NMR chemical shifts in methanol-d and calculated GIAO shielding tensors were found. The potential energy surface was studied using the DFT method.
authors.affiliation: Sri Chandrasekharendra Saraswathi Viswa Mahavidyalaya, Kanchipuram, Tamil Nadu, India. umas.umas@gmail.com
authors.forename: J
authors.initials: J
authors.lastname: Uma Maheswari
authors.forename: S
authors.initials: S
authors.lastname: Muthu
authors.forename: Tom
authors.initials: T
authors.lastname: Sundius
mesh_terms: D007548:Isosorbide Dinitrate / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014665:Vasodilator Agents / Q000737:chemistry*
chemical_list: D014665:Vasodilator Agents; D007548:Isosorbide Dinitrate