Vibrational spectra, NMR and HOMO-LUMO analysis of 9-fluorenone-2-carboxylic acid

被引：13
|
作者：
Kandasamy, M. [1 ]
Velraj, G. [2 ]
Kalaichelvan, S. [1 ]
机构：
[1] Arignar Anna Govt Arts Coll, Dept Phys, Namakkal 637002, India
[2] Periyar Univ, Dept Phys, Salem 636011, India
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2013年 / 105卷
关键词：
FTIR; FT-Raman; NMR; NBO; DFT-B3LYP; 9-Fluorenone-2-carboxylic acid; AB-INITIO; RAMAN-SPECTRA; FABRICATION; MATRICES; STATES; FTIR;
D O I：
10.1016/j.saa.2012.11.065
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
The present work deals with the vibrational spectroscopic studies of 9-fluorenone-2-carboxylic acid (9F2CA) by means of quantum chemical calculations. Comprehensive theoretical and experimental FTIR and FT-Raman spectral analysis of 9F2CA have been carried out by using DFT/B3LYP method with 6-31G(d,p) basis set. The equilibrium molecular geometry, harmonic vibrational frequencies, infrared and Raman intensities of 9F2CA have been calculated. Comparison of the calculated vibrational spectra with the experimental data provides reliable assignments of all observed bands in FTIR and FT-Raman spectra, including in the low frequency region. The H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO method and compared with available experimental data. Complete NBO analysis was also carried out to find out the intramolecular electronic interactions and their stabilization energy. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：176 / 183
页数：8
相关论文
共 50 条
  • [41] Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 2-chloro-4-nitrotoluene and 4-chloro-2-nitrotoluene
    Krishnakumar, V.
    Murugeswari, K.
    Prabavathi, N.
    Mathammal, R.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 91 : 1 - 10
  • [42] Theoretical investigations on the molecular structure, vibrational spectra, thermodynamics, HOMO-LUMO, NBO analyses and paramagnetic susceptibility properties of p-(p-hydroxyphenoxy)benzoic acid
    Balachandran, V.
    Lalitha, S.
    Rajeswari, S.
    Rastogi, V. K.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 121 : 575 - 585
  • [43] Vibrational analysis using FT-IR, FT-Raman spectra and HF-DFT methods and NBO, NLO, NMR, HOMO-LUMO, UV and electronic transitions studies on 2,2,4-trimethyl pentane
    Suvitha, A.
    Periandy, S.
    Govindarajan, M.
    Gayathri, P.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 138 : 900 - 912
  • [44] DFT studies on vibrational and electronic spectra, HOMO-LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate
    Mumit, Mohammad Abdul
    Pal, Tarun Kumar
    Alam, Md Ashraful
    Islam, Md Al-Amin-Al-Azadul
    Paul, Subrata
    Sheikh, Md Chanmiya
    JOURNAL OF MOLECULAR STRUCTURE, 2020, 1220
  • [45] Theoretical study of ferulic acid dimer derivatives: bond dissociation enthalpy, spin density, and HOMO-LUMO analysis
    Hernandez-Garcia, Luis
    Sandoval-Lira, Jacinto
    Rosete-Luna, Sharon
    Nino-Medina, Guillermo
    Sanchez, Mario
    STRUCTURAL CHEMISTRY, 2018, 29 (05) : 1265 - 1272
  • [46] Vibrational spectra, monomer, dimer, NBO, HOMO, LUMO and NMR analyses of trans-4-hydroxy-L-proline
    Xavier, R. John
    Dinesh, P.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 128 : 54 - 68
  • [47] Molecular structure, vibrational spectroscopic, NBO, HOMO-LUMO and Mulliken analysis of 4-methyl-3-nitro benzyl chloride
    Arivazhagan, M.
    Kavitha, R.
    JOURNAL OF MOLECULAR STRUCTURE, 2012, 1011 : 111 - 120
  • [48] Vibrational (FT-IR and FT-Raman) spectra, NBO, HOMO-LUMO, Molecular electrostatic potential surface and computational analysis of 4-(trifluoromethyl)benzylbromide
    Karnan, M.
    Balachandran, V.
    Murugan, M.
    Murali, M. K.
    Nataraj, A.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 116 : 84 - 95
  • [49] Theoretical study of ferulic acid dimer derivatives: bond dissociation enthalpy, spin density, and HOMO-LUMO analysis
    Luis Hernández-García
    Jacinto Sandoval-Lira
    Sharon Rosete-Luna
    Guillermo Niño-Medina
    Mario Sanchez
    Structural Chemistry, 2018, 29 : 1265 - 1272
  • [50] FLUORENONE-2-CARBOXYLIC ACID - 2-FLUORENECARBOXYLIC ACID, 9-OXO
    RIEVESCHL, G
    RAY, FE
    ORGANIC SYNTHESES, 1948, 28 : 63 - 65
12345