Molecular structure and vibrational spectra of 3 (or 4 or 6)‐methyl‐5‐nitro‐2‐pyridinethiones: FT‐IR, FT‐Raman and DFT quantum chemical calculations

M. Wandas; J. Lorenc; E. Kucharska; M. Ma̧czka; J. Hanuza

doi:10.1002/jrs.1922

Molecular structure and vibrational spectra of 3 (or 4 or 6)‐methyl‐5‐nitro‐2‐pyridinethiones: FT‐IR, FT‐Raman and DFT quantum chemical calculations

Journal of Raman Spectroscopy ◽

10.1002/jrs.1922 ◽

2008 ◽

Vol 39 (7) ◽

pp. 832-841 ◽

Cited By ~ 5

Author(s):

M. Wandas ◽

J. Lorenc ◽

E. Kucharska ◽

M. Ma̧czka ◽

J. Hanuza

Keyword(s):

Molecular Structure ◽

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Ft Ir ◽

Ft Raman

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Molecular structure analysis and spectroscopic characterization of carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.07.055 ◽

2013 ◽

Vol 1052 ◽

pp. 38-49 ◽

Cited By ~ 2

Author(s):

T. Gnanasambandan ◽

S. Gunasekaran ◽

S. Seshadri

Keyword(s):

Molecular Structure ◽

Quantum Chemical Calculations ◽

Structure Analysis ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

Ft Ir ◽

Molecular Structure Analysis ◽

Ft Raman

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Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.01.018 ◽

2014 ◽

Vol 125 ◽

pp. 252-263 ◽

Cited By ~ 10

Author(s):

V. Sangeetha ◽

M. Govindarajan ◽

N. Kanagathara ◽

M.K. Marchewka ◽

S. Gunasekaran ◽

...

Keyword(s):

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Ft Ir ◽

Ft Raman

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Molecular structure analysis and spectroscopic characterization of 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.01.048 ◽

2013 ◽

Vol 106 ◽

pp. 310-320 ◽

Cited By ~ 10

Author(s):

E. Isac Paulraj ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Quantum Chemical Calculations ◽

Structure Analysis ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

Ft Ir ◽

Molecular Structure Analysis ◽

Ft Raman

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Comment on “Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations” [J. Mol. Struct. 1052 (2013) 38–49]

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.10.035 ◽

2014 ◽

Vol 1056-1057 ◽

pp. 216-218

Author(s):

Mauricio F. Erben

Keyword(s):

Molecular Structure ◽

Quantum Chemical Calculations ◽

Structure Analysis ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

Ft Ir ◽

Molecular Structure Analysis ◽

Ft Raman

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Molecular structure, spectroscopic characterization (FT-IR, FT-Raman, UV and NMR), HOMO and LUMO analysis of 3-ethynylthiophene with DFT quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.06.089 ◽

2013 ◽

Vol 115 ◽

pp. 709-718 ◽

Cited By ~ 11

Author(s):

Mehmet Karabacak ◽

Sibel Bilgili ◽

Tugba Mavis ◽

Mustafa Eskici ◽

Ahmet Atac

Keyword(s):

Molecular Structure ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

Homo And Lumo ◽

Ft Ir ◽

Ft Raman

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Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.02.035 ◽

2013 ◽

Vol 109 ◽

pp. 298-307 ◽

Cited By ~ 26

Author(s):

Leena Sinha ◽

Mehmet Karabacak ◽

V. Narayan ◽

Mehmet Cinar ◽

Onkar Prasad

Keyword(s):

Molecular Structure ◽

Electronic Properties ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

Nbo Analysis ◽

Ft Ir ◽

Ft Raman

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Molecular structure, polarizability, hyperpolarizability analysis and spectroscopic characterization of 1-(chloromethyl)-2-methylnaphthalene with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.09.001 ◽

2012 ◽

Vol 85 (1) ◽

pp. 43-52 ◽

Cited By ~ 33

Author(s):

P.B. Nagabalasubramanian ◽

M. Karabacak ◽

S. Periandy

Keyword(s):

Molecular Structure ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

Ft Ir ◽

Ft Raman

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Crystal structure and vibrational spectra of melaminium 2,5-dinitrophenolate monohydrate: FT-IR, FT-Raman and quantum chemical calculations

Vibrational Spectroscopy ◽

10.1016/j.vibspec.2011.03.006 ◽

2011 ◽

Vol 56 (2) ◽

pp. 255-264 ◽

Cited By ~ 21

Author(s):

M.K. Marchewka ◽

A. Pietraszko ◽

H. Feki ◽

Y. Abid

Keyword(s):

Crystal Structure ◽

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Ft Ir ◽

Ft Raman

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Molecular structure analysis and spectroscopic characterization of 9-methoxy-2H-furo[3,2-g]chromen-2-one with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.08.125 ◽

2015 ◽

Vol 137 ◽

pp. 721-729 ◽

Cited By ~ 23

Author(s):

N. Swarnalatha ◽

S. Gunasekaran ◽

S. Muthu ◽

M. Nagarajan

Keyword(s):

Molecular Structure ◽

Quantum Chemical Calculations ◽

Structure Analysis ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

Ft Ir ◽

Molecular Structure Analysis ◽

Ft Raman

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Molecular structure, NBO analysis of the hydrogen-bonded interactions, Spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - Quantum chemical approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2020.119388 ◽

2020 ◽

pp. 119388

Author(s):

S.J. Jenepha Mary ◽

Sayantan Pradhan ◽

C. James

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Quantum Chemical ◽

Nbo Analysis ◽

The Novel ◽

Chemical Approach ◽

Ft Ir ◽

Quantum Chemical Approach ◽

Ft Raman ◽

Hydrogen Bonded

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