期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 144, 期 -, 页码 29-42出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2015.02.021
关键词
3-Acetylcoumarin oxime carbonate; Vibrational assignments; NBO; Non-linear optical; HOMO-LUMO
类别
The molecular structure and vibrational modes of 3-acetylcoumarin oxime carbonate (abbreviated as 3-ACOC) have been investigated by FT-IR, FT-Raman, NMR spectra and also by computational methods using HF and B3LYP with 6-311++G(d,p) basis set. The optimized geometric parameters (bond lengths, bond angles and dihedral angles) were in good agreement with the corresponding experimental values of 3-ACOC. The calculated vibrational frequencies of normal modes from DFT method matched well with the experimental values. The complete assignments were made on the basis of the total energy distribution (TED) of the vibrational modes. NMR (H-1 and C-13) chemical shifts were calculated by GIAO method and the results were compared with the experimental values. The other parameters like dipole moment, polarizability, first order hyperpolarizability, zero-point vibrational energy, E-HOMO, E-LUMO, heat capacity and entropy have also been computed. (C) 2015 Elsevier B.V. All rights reserved.
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