期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 106, 期 -, 页码 25-33出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2012.12.043
关键词
Esculetin; DFT; FT-IR; FT-Raman and FT-NMR
类别
资金
- Ahi Evran University [FEN.4003.12.013]
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. (C) 2012 Elsevier B.V. All rights reserved.
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