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

被引：3
|
作者：
Erdogdu, Y. [1 ]
Saglam, S. [2 ]
Dereli, O. [3 ]
机构：
[1] Ahi Evran Univ, Dept Phys, TR-40040 Kirsehir, Turkey
[2] Gazi Univ, Dept Phys, TR-06100 Ankara, Turkey
[3] Necmettin Erbakan Univ, Dept Phys, TR-42090 Meram, Konya, Turkey
来源：
OPTICS AND SPECTROSCOPY | 2015年 / 119卷 / 03期
关键词：
BOND ORBITAL ANALYSIS; VIBRATIONAL-SPECTRA; MOLECULAR-STRUCTURE; AB-INITIO; ASSIGNMENTS; NBO;
D O I：
10.1134/S0030400X15090076
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
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：13
相关论文
共 50 条
  • [1] DFT, FT-Raman, FT-IR and FT-NMR studies of 4-phenylimidazole
    Gulluoglu, M. T.
    Erdogdu, Y.
    Karpagam, J.
    Sundaraganesan, N.
    Yurdakul, S.
    JOURNAL OF MOLECULAR STRUCTURE, 2011, 990 (1-3) : 14 - 20
  • [2] Energy profile, spectroscopic (FT-IR, FT-Raman and FT-NMR) and DFT studies of 4-bromoisophthalic acid
    Arjunan, V.
    Thirunarayanan, S.
    Mohan, S.
    JOURNAL OF MOLECULAR STRUCTURE, 2018, 1157 : 132 - 148
  • [3] DFT, FT-Raman and FT-IR investigations of 1-cyclobutylpiperazine
    Baglayan, Ozge
    Kaya, Mehmet Fatih
    Parlak, Cemal
    Senyel, Mustafa
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 90 : 109 - 117
  • [4] DFT, FT-Raman, and FT-IR investigations of 1-cyclopropylpiperazine
    Kesan, G.
    Alver, O.
    Bilge, M.
    Parlak, C.
    JOURNAL OF STRUCTURAL CHEMISTRY, 2013, 54 (06) : 1044 - 1054
  • [5] FT-IR and FT-Raman spectroscopic and DFT theoretical studies on 4-azabenzimidazole
    Yurdakul, Senay
    Badoglu, Serdar
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 89 : 252 - 258
  • [6] DFT, FT-Raman, FT-IR and NMR studies of 2-fluorophenylboronic acid
    Erdogdu, Yusuf
    Gulluoglu, M. Tahir
    Kurt, Mustafa
    JOURNAL OF RAMAN SPECTROSCOPY, 2009, 40 (11) : 1615 - 1623
  • [7] DFT, FT-Raman and FT-IR investigations of 5-methoxysalicylic acid
    Gunes, Esma
    Parlak, Cemal
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 82 (01) : 504 - 512
  • [8] DFT, FT-Raman, and FT-IR investigations of 1-cyclopropylpiperazine
    G. Keşan
    Ö. Alver
    M. Bilge
    C. Parlak
    Journal of Structural Chemistry, 2013, 54 : 1044 - 1054
  • [9] FT-Raman, FT-IR spectroscopic and DFT studies of hexaphenoxycyclotriphosphazene
    Furer, V. L.
    Vandyukov, A. E.
    Padie, C.
    Majoral, J. P.
    Caminade, A. M.
    Kovalenko, V. I.
    JOURNAL OF MOLECULAR STRUCTURE, 2016, 1115 : 124 - 135
  • [10] DFT simulations, FT-IR, FT-raman, and FT-NMR spectra of 4-(4-chlorophenyl)-1H-imidazole molecules
    Erdogdu, Y.
    Gulluoglu, M. T.
    Yurdakul, S.
    Dereli, O.
    OPTICS AND SPECTROSCOPY, 2012, 113 (01) : 23 - 32
12345