FT-IR, FT-Raman, UV, NMR spectra, molecular structure, ESP, NBO and HOMO–LUMO investigation of 2-methylpyridine 1-oxide: A combined experimental and DFT study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.09.023 ◽

2014 ◽

Vol 118 ◽

pp. 438-447 ◽

Author(s):

D. Shoba ◽

S. Periandi ◽

S. Boomadevi ◽

S. Ramalingam ◽

E. Fereyduni

Keyword(s):

Molecular Structure ◽

Nmr Spectra ◽

Dft Study ◽

Ft Ir ◽

Homo Lumo ◽

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Erratum to “FT-IR, FT-Raman, NMR spectra, and molecular structure investigation of 2,3-dibromo-N-methylmaleimide: A combined experimental and theoretical study” [Journal of Molecular Structure 892 (2008) 125–131]

Journal of Molecular Structure ◽

10.1016/j.molstruc.2009.01.015 ◽

2009 ◽

Vol 921 (1-3) ◽

pp. 352

Author(s):

Mehmet Karabacak ◽

Ali Çoruh ◽

Mustafa Kurt

Keyword(s):

Molecular Structure ◽

Nmr Spectra ◽

Theoretical Study ◽

Structure Investigation ◽

Ft Ir ◽

Molecular Structure Investigation ◽

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Molecular structure interpretation, spectroscopic (FT-IR, FT-Raman), electronic solvation (UV–Vis, HOMO-LUMO and NLO) properties and biological evaluation of (2E)-3-(biphenyl-4-yl)-1-(4-bromophenyl)prop-2-en-1-one: Experimental and computational modeling approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2019.117609 ◽

2020 ◽

Vol 226 ◽

pp. 117609 ◽

Author(s):

A. Thamarai ◽

R. Vadamalar ◽

M. Raja ◽

S. Muthu ◽

B. Narayana ◽

...

Keyword(s):

Molecular Structure ◽

Computational Modeling ◽

Biological Evaluation ◽

Nlo Properties ◽

Modeling Approach ◽

Ft Ir ◽

Homo Lumo ◽

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HOMO–LUMO, UV, NLO, NMR and vibrational analysis of 3-methyl-1-phenylpyrazole using FT-IR, FT-RAMAN FT-NMR spectra and HF-DFT computational methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.02.035 ◽

2015 ◽

Vol 142 ◽

pp. 350-363 ◽

Author(s):

K. Carthigayan ◽

S. Xavier ◽

S. Periandy

Keyword(s):

Computational Methods ◽

Nmr Spectra ◽

Vibrational Analysis ◽

Ft Ir ◽

Homo Lumo ◽

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Synthesis, Molecular structure, spectroscopic (FT-IR and NMR), NLO, HOMO-LUMO and NLO properties of 2-Azetidinone derivatives: A comprehensive experimental and DFT study

International Journal of Current Research in Chemistry and Pharmaceutical Sciences ◽

10.22192/ijcrcps.2016.03.10.004 ◽

2016 ◽

Vol 3 (10) ◽

pp. 21-31 ◽

Keyword(s):

Molecular Structure ◽

Dft Study ◽

Nlo Properties ◽

Ft Ir ◽

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Molecular Structure, Spectroscopic (FT-IR, FT-Raman, 13C and 1H NMR) Analysis, HOMO-LUMO Energies, Mulliken, MEP and Thermal Properties of New Chalcone Derivative by DFT Calculation

Materials Today Proceedings ◽

10.1016/j.matpr.2019.02.078 ◽

2019 ◽

Vol 8 ◽

pp. 37-46 ◽

Author(s):

M. Krishna Priya ◽

B.K. Revathi ◽

V. Renuka ◽

S. Sathya ◽

P. Samuel Asirvatham

Keyword(s):

Molecular Structure ◽

Thermal Properties ◽

1H Nmr ◽

Dft Calculation ◽

Nmr Analysis ◽

Chalcone Derivative ◽

Ft Ir ◽

Homo Lumo ◽

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Molecular structure, spectroscopic (FT-IR, FT-Raman) studies and first-order molecular hyperpolarizabilities, HOMO–LUMO, NBO analysis of 2-hydroxy-p-toluic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.11.052 ◽

2013 ◽

Vol 104 ◽

pp. 114-129 ◽

Author(s):

V. Balachandran ◽

A. Nataraj ◽

T. Karthick

Keyword(s):

Molecular Structure ◽

Nbo Analysis ◽

First Order ◽

Ft Ir ◽

Homo Lumo ◽

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Molecular structure, spectroscopy (FT-IR, FT-Raman), thermodynamic parameters, molecular electrostatic potential and HOMO-LUMO analysis of 2, 6-dichlorobenzamide

Journal of Molecular Structure ◽

10.1016/j.molstruc.2015.12.031 ◽

2016 ◽

Vol 1108 ◽

pp. 307-314 ◽

Author(s):

Yaping Tao ◽

Ligang Han ◽

Xiaofeng Li ◽

Yunxia Han ◽

Zhaojun Liu

Keyword(s):

Molecular Structure ◽

Thermodynamic Parameters ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Ft Ir ◽

Homo Lumo ◽

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An investigations on the molecular structure, FT-IR, FT-Raman and NMR spectra of 1-(p-tolylsulfonyl) pyrrole by theoretical and experimental approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.03.031 ◽

2015 ◽

Vol 146 ◽

pp. 88-96 ◽

Author(s):

Y. Erdogdu ◽

S. Saglam ◽

M.T. Gulluoglu

Keyword(s):

Molecular Structure ◽

Nmr Spectra ◽

Experimental Approach ◽

Ft Ir ◽

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Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO-LUMO and NLO properties of O-methoxybenzaldehyde based on DFT calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.01.068 ◽

2016 ◽

Vol 1111 ◽

pp. 151-156 ◽

Author(s):

P. Vennila ◽

M. Govindaraju ◽

G. Venkatesh ◽

C. Kamal

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Nlo Properties ◽

Ft Ir ◽

Homo Lumo ◽

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Erratum to “Experimental (FT-IR and FT-Raman spectra) and theoretical (ab initio HF, DFT) study of 2-chloro-5-methylaniline” [Journal of Molecular Structure 892 (2008) 25–31]

Journal of Molecular Structure ◽

10.1016/j.molstruc.2008.12.002 ◽

2009 ◽

Vol 920 (1-3) ◽

pp. 480 ◽

Author(s):

Mehmet Karabacak ◽

Dilek Karagöz ◽

Mustafa Kurt

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Raman Spectra ◽

Dft Study ◽

Ft Ir ◽

Ab Initio Hf ◽

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