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
  • [31] FT-IR, FT-Raman spectra and ab initio HF, DFT vibrational analysis of 2,3-difluoro phenol
    Sundaraganesan, N.
    Anand, B.
    Meganathan, C.
    Joshua, B. Dominic
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2007, 68 (03) : 561 - 566
  • [32] FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of butylated hydroxy toluene
    Babu, P. Chinna
    Sundaraganesan, N.
    Dereli, O.
    Turkkan, E.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 79 (03) : 562 - 569
  • [33] FT-IR, FT-Raman spectra and ab- initio DFT vibrational analysis of 2-chloro-5-aminopyridine
    Sundaraganesan, N.
    Joshua, B. Dominic
    Rajamoorthy, M.
    Gangadhar, C. H.
    INDIAN JOURNAL OF PURE & APPLIED PHYSICS, 2007, 45 (12) : 969 - 978
  • [34] FT-IR and FT-Raman spectra of 2-hydroxyethyl methacrylate - A conformational and vibrational analysis
    Belaidi, O.
    Adjim, M.
    Bouchaour, T.
    Maschke, U.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 148 : 396 - 404
  • [35] Molecular structure, NLO, MEP, NBO analysis and spectroscopic characterization of 2,5-dimethylanilinium dihydrogen phosphate with experimental (FT-IR and FT-Raman) techniques and DFT calculations
    Guidara, Sameh
    Feki, Habib
    Abid, Younes
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 133 : 856 - 866
  • [36] FT-IR, FT-Raman spectra and other molecular properties of 3,5-dichlorobenzonitrile: A DFT study
    Alcolea Palafox, M.
    Jothy, V. Bena
    Singhal, Surabhi
    Joe, I. Hubert
    Kumar, Satendra
    Rastogi, V. K.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 116 : 509 - 517
  • [37] Crystal structure and vibrational spectra of melaminium 2,5-dinitrophenolate monohydrate: FT-IR, FT-Raman and quantum chemical calculations
    Marchewka, M. K.
    Pietraszko, A.
    Feki, H.
    Abid, Y.
    VIBRATIONAL SPECTROSCOPY, 2011, 56 (02) : 255 - 264
  • [38] Experimental (FT-Raman, FT-IR and NMR) and theoretical (DFT) calculations, thermodynamic parameters, molecular docking and NLO (non-linear optical) properties of N-(2,6-dimethylphenyl)-1-piperazineacetamide
    Teotia, Jayant
    Kumar, Vikas
    Bhardwaj, Shaleen
    Rathi, Isha
    INTERNATIONAL JOURNAL OF MATERIALS RESEARCH, 2023, 114 (7-8) : 536 - 554
  • [39] Molecular structure and vibrational analysis of Trifluoperazine by FT-IR, FT-Raman and UV-Vis spectroscopies combined with DFT calculations
    Rajesh, P.
    Gunasekaran, S.
    Gnanasambandan, T.
    Seshadri, S.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 137 : 1184 - 1193
  • [40] Vibrational spectroscopy (FT-IR and FT-Raman) investigation, and hybrid computational (HF and DFT) analysis on the structure of 2,3-naphthalenediol
    Shoba, D.
    Periandy, S.
    Karabacak, M.
    Ramalingam, S.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 83 (01) : 540 - 552
12345