Theoretical (DFT) and experimental (FT-IR & FT Raman) approach to investigate the molecular geometry and vibrational properties of 2,5- and 2,6-dihydroxytoluenes

被引：0
|
作者：
Rao, P. Venkata Ramana [1 ]
Srishailam, K. [1 ,2 ]
Reddy, B. Venkatram [2 ]
Rao, G. Ramana [2 ]
机构：
[1] Department of Physics, SR University, Warangal,TS,506371, India
[2] Department of Physics, Kakatiya University, Warangal,TS,506 009, India
来源：
Journal of Molecular Structure | 2021年 / 1240卷
关键词：
Molecules;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
引用
收藏
相关论文
共 50 条
  • [41] Experimental and theoretical FT-IR, Raman and XRD study of 2-acetyl-5-chlorothiophene
    Kumar, Chandraju Sadolalu Chidan
    Parlak, Cemal
    Fun, Hoong-Kun
    Tursun, Mahir
    Kesan, Gurkan
    Chandraju, Siddegowda
    Quah, Ching Kheng
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 127 : 67 - 73
  • [42] FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular conformational analysis of 2,5-di-tert-butyl-hydroquinone
    Subramanian, N.
    Sundaraganesan, N.
    Dereli, O.
    Turkkan, E.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 83 (01) : 165 - 174
  • [43] Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO-LUMO and NLO properties of 2-nitroacetophenone based on DFT calculations
    Venkatesh, G.
    Govindaraju, M.
    Vennila, P.
    Kamal, C.
    JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2016, 15 (01):
  • [44] FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil
    Palafox, M. Alcolea
    Tardajos, G.
    Guerrero-Martinez, A.
    Rastogi, V. K.
    Mishra, D.
    Ojha, S. P.
    Kiefer, W.
    CHEMICAL PHYSICS, 2007, 340 (1-3) : 17 - 31
  • [45] Vibrational Characterization and Molecular Electronic Investigations of 2-acetyl-5-methylfuran using FT-IR, FT-Raman, UV–VIS, NMR, and DFT Methods
    Victoria M. Bassey
    Chioma G. Apebende
    Precious S. Idante
    Hitler Louis
    Wilfred Emori
    Chun-Ru Cheng
    John A. Agwupuye
    Tomsmith O. Unimuke
    Kun Wei
    Fredrick C. Asogwa
    Journal of Fluorescence, 2022, 32 : 1005 - 1017
  • [46] Experimental (FT-IR, FT-Raman) and theoretical (HF and DFT) investigation and HOMO and LUMO analysis on the structure of p-fluoronitrobenzene
    Udayakumar, V.
    Periandy, S.
    Karabacak, M.
    Ramalingam, S.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 83 (01) : 575 - 586
  • [47] Experimental and theoretical spectral investigations of 5-chloro-ortho-methoxyaniline using FT-IR, FT-Raman and DFT analysis
    Venkatesh, G.
    Govindaraju, M.
    Vennila, P.
    INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 2016, 55 (04): : 413 - 422
  • [48] Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods
    Suresh, S.
    Gunasekaran, S.
    Srinivasan, S.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 138 : 447 - 459
  • [49] Molecular and vibrational structure of 3-amino-2-bromo pyridine: FT-IR, FT-Raman and quantum chemical calculations
    Velraj, G.
    Kandasamy, M.
    XXII INTERNATIONAL CONFERENCE ON RAMAN SPECTROSCOPY, 2010, 1267 : 825 - +
  • [50] Experimental (FT-IR, FT-Raman, NMR) and theoretical spectroscopic properties of intermolecular hydrogen bonded 1-acetyl-2-thiohydantoin polymorphs
    Sharma, Anamika
    Gupta, Vineet
    Tandon, Poonam
    Rawat, Poonam
    Maeda, Shiro
    Kunimoto, Ko-Ki
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 90 : 141 - 151
12345