コンテンツへスキップ
Merck
  • Investigations of FT-IR, FT-Raman, FT-NMR spectra and quantum chemical computations of Esculetin molecule.

Investigations of FT-IR, FT-Raman, FT-NMR spectra and quantum chemical computations of Esculetin molecule.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (2013-01-29)
Yusuf Erdogdu
要旨

In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and electronic properties of Esculetin (ESC). The FT-IR, FT-Raman and FT-NMR spectra have been recorded and analyzed. The molecular geometry, harmonic vibrational frequencies, chemical shifts, HOMO, LUMO energies and molecular electrostatic potential map of ESC have been calculated by using Density Functional Theory (B3LYP) with 6-311G++(d,p), cc-pVDZ, cc-pVQZ and cc-pVTZ basis sets.

材料
製品番号
ブランド
製品内容

Sigma-Aldrich
6,7-ジヒドロキシクマリン, 98%