Sebastian, S. published the artcileVibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TD-DFT and thermodynamic analysis of 4-amino-3-hydroxy-1-naphthalenesulfonic acid by DFT approach, Category: naphthyridine, the publication is Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (2013), 167-178, database is CAplus and MEDLINE.
Vibrational spectral anal. of 4-amino-3-hydroxy-1-naphthalenesulfonicacid (4A3HNSA) mol. were carried out using FTIR and FT-Raman spectroscopic techniques. The equilibrium geometry, harmonic vibrational wavenumbers, various bonding features were computed using d. functional B3LYP method with 6-31G(d,p) as basis set. The Non-Linear Optical (NLO) behavior of 4A3HNSA was studied by determination of the elec. dipole moment (μ) and hyperpolarizability β using HF/6-31G(d,p) method. Stability of the mol. arising from hyperconjugative interactions, charge delocalization were analyzed using natural bond orbital (NBO) anal. Charge in electron d. (ED) in σ* and π* antibonding orbitals and second order delocalization energies (E2) confirms the occurrence of Intramol. Charge Transfer (ICT) within the mol. The energy and oscillator strength calculated by Time-Dependent D. Functional Theory (TD-DFT) complements with the exptl. findings. The simulated spectra satisfactorily coincide with the exptl. spectra.
Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy published new progress about 116-63-2. 116-63-2 belongs to naphthyridine, auxiliary class Sulfonic acid,Amine,Naphthalene,Alcohol,Organic Pigment, name is 4-Amino-3-hydroxynaphthalene-1-sulfonic acid, and the molecular formula is C7H13NO2, Category: naphthyridine.
Referemce:
https://en.wikipedia.org/wiki/1,8-Naphthyridine,
1,8-Naphthyridine | C8H6N2 – PubChem