Theoretical (DFT) and experimental (FT-IR, FT-Raman, FT-NMR) investigations on 7-Acetoxy-4-(bromomethyl)coumarin

被引：0
|
作者：
Y. Erdogdu
S. Saglam
Ö. Dereli
机构：
[1] Ahi Evran University,Department of Physics
[2] Gazi University,Department of Physics
[3] Necmettin Erbakan University,Department of Physics
[4] Meram,undefined
来源：
Optics and Spectroscopy | 2015年 / 119卷
关键词：
Coumarin; High Occupied Molecular Orbital; Lower Unoccupied Molecular Orbital; Natural Bond Orbital; Bromomethyl;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
An analysis of the results of the structural and spectroscopic studies of 7-Acetoxy-4-(bromomethyl) coumarin (7A4BMC) molecule were performed by FT-IR, FT-Raman, FT-NMR and quantum chemical calculations. The FT-IR and FT-Raman spectra of 7A4BMC were recorded in the 400–4000 and 50–3500 cm–1 region, respectively. The molecular conformations of 7A4BMC were computed at the B3LYP/6-311++G(d,p) level of theory. Molecular structure and spectral calculations were calculated by means of B3LYP with 6-311++G(d,p), cc-pVDZ and cc-pVTZ basis sets. The whole vibrational characteristics of the 7A4BMC molecule are given.
引用
收藏
页码：411 / 423
页数：12
相关论文
共 50 条
  • [31] FTIR, FT-Raman, FT-NMR and quantum chemical investigations of 3-acetylcoumarin
    Arjunan, V.
    Sakiladevi, S.
    Marchewka, M. K.
    Mohan, S.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 109 : 79 - 89
  • [32] FT-IR and FT-Raman fingerprints of flavonoids - A review
    Krysa, Martyna
    Szymanska-Chargot, Monika
    Zdunek, Artur
    FOOD CHEMISTRY, 2022, 393
  • [33] Integrating FT-IR and FT-Raman for the Pharmaceutical Industry
    Lowry, Steve
    Bradley, Michael
    SPECTROSCOPY, 2015, 30 (09) : 68 - 69
  • [34] FT-Raman, FT-IR spectral and DFT studies on (E)-1-4-nitrobenzylidenethiocarbonohydrazide
    Thanikachalam, V.
    Periyanayagasamy, V.
    Jayabharathi, J.
    Manikandan, G.
    Saleem, H.
    Subashchandrabose, S.
    Erdogdu, Y.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 87 : 86 - 95
  • [35] SERS, FT-RAMAN AND FT-IR STUDIES OF DITHIOCARBAMATES
    MYLRAJAN, M
    JOURNAL OF MOLECULAR STRUCTURE, 1995, 348 : 257 - 260
  • [36] Vibrational dynamics of histamine monocation in solution:: an experimental (FT-IR, FT-Raman) and theoretical (SCRF-DFT) study
    Collado, JA
    Tuñón, I
    Silla, E
    Ramírez, FJ
    JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (10): : 2120 - 2131
  • [37] NBO, HOMO-LUMO, UV, NLO, NMR and vibrational analysis of veratrole using FT-IR, FT-Raman, FT-NMR spectra and HF-DFT computational methods
    Suvitha, A.
    Periandy, S.
    Gayathri, P.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 138 : 357 - 369
  • [38] Theoretical and FT-IR, FT-Raman studies of nipecotamide and its tautomers, isomers
    Yurdakul, Senay
    Yasayan, Nefise Cigdem
    OPTICS AND SPECTROSCOPY, 2013, 114 (04) : 500 - 508
  • [39] Theoretical and FT-IR, FT-Raman studies of nipecotamide and its tautomers, isomers
    S̨enay Yurdakul
    Nefise Çiǧdem Yas̨ayan
    Optics and Spectroscopy, 2013, 114 : 500 - 508
  • [40] An investigations on the molecular structure, FT-IR, FT-Raman and NMR spectra of 1-(p-tolylsulfonyl) pyrrole by theoretical and experimental approach
    Erdogdu, Y.
    Saglam, S.
    Gulluoglu, M. T.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 146 : 88 - 96
12345