Vibrational spectra, UV–vis spectral analysis and HOMO–LUMO studies of 2,4-dichloro-5-nitropyrimidine and 4-methyl-2-(methylthio)pyrimidine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.01.029 ◽

2013 ◽

Vol 107 ◽

pp. 347-358 ◽

Author(s):

M. Arivazhagan ◽

D. Anitha Rexalin

Keyword(s):

Spectral Analysis ◽

Vibrational Spectra ◽

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Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO, LUMO studies of mesityl chloride by density functional methods

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.10.035 ◽

2012 ◽

Vol 1007 ◽

pp. 136-145 ◽

Author(s):

V. Balachandran ◽

K. Parimala

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

First Hyperpolarizability ◽

Density Functional Methods ◽

Functional Methods ◽

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Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.08.091 ◽

2014 ◽

Vol 118 ◽

pp. 321-330 ◽

Author(s):

V. Balachandran ◽

A. Janaki ◽

A. Nataraj

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Theoretical Investigations ◽

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Molecular structure, vibrational spectra, AIM, HOMO–LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree–Fock and density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.10.008 ◽

2015 ◽

Vol 136 ◽

pp. 1227-1242 ◽

Author(s):

Noureddine Issaoui ◽

Houcine Ghalla ◽

S. Muthu ◽

H.T. Flakus ◽

Brahim Oujia

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Hartree Fock ◽

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Theoretical investigations on the molecular structure, vibrational spectra, HOMO–LUMO and NBO analysis of 5-chloro-2-((4-chlorophenoxy)methyl)benzimidazole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.11.025 ◽

2014 ◽

Vol 122 ◽

pp. 499-511 ◽

Author(s):

Y. Shyma Mary ◽

P.J. Jojo ◽

C. Yohannan Panicker ◽

Christian Van Alsenoy ◽

Sanaz Ataei ◽

...

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Theoretical Investigations ◽

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Combined experimental (FT-IR, UV–visible spectra, NMR) and theoretical studies on the molecular structure, vibrational spectra, HOMO, LUMO, MESP surfaces, reactivity descriptor and molecular docking of Phomarin

Journal of Molecular Structure ◽

10.1016/j.molstruc.2015.04.031 ◽

2015 ◽

Vol 1096 ◽

pp. 94-101 ◽

Author(s):

Abhishek Kumar ◽

Ambrish Kumar Srivastava ◽

Shashi Gangwar ◽

Neeraj Misra ◽

Avijit Mondal ◽

...

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Vibrational Spectra ◽

Theoretical Studies ◽

Visible Spectra ◽

Reactivity Descriptor ◽

Ft Ir ◽

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Molecular structure, vibrational spectra, NMR and UV spectral analysis of sulfamethoxazole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.07.063 ◽

2014 ◽

Vol 118 ◽

pp. 1-10 ◽

Author(s):

S.P. Vijaya Chamundeeswari ◽

E. James Jebaseelan Samuel ◽

N. Sundaraganesan

Keyword(s):

Molecular Structure ◽

Spectral Analysis ◽

Vibrational Spectra

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On the molecular structure, vibrational spectra, HOMO-LUMO, molecular electrostatic potential, UV–Vis, first order hyperpolarizability, and thermodynamic investigations of 3-(4-chlorophenyl)-1-(1yridine-3-yl) prop-2-en-1-one by quantum chemistry calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.11.033 ◽

2018 ◽

Vol 1155 ◽

pp. 484-495 ◽

Author(s):

Rachida Rahmani ◽

Nourdine Boukabcha ◽

Abdelkader Chouaih ◽

Fodil Hamzaoui ◽

Souraya Goumri-Said

Keyword(s):

Molecular Structure ◽

Quantum Chemistry ◽

Electrostatic Potential ◽

Vibrational Spectra ◽

Molecular Electrostatic Potential ◽

First Order ◽

Quantum Chemistry Calculations ◽

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The ‘partial resonance’ of the ring in the NLO crystal melaminium formate: Study using vibrational spectra, DFT, HOMO–LUMO and MESP mapping

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.11.046 ◽

2013 ◽

Vol 104 ◽

pp. 97-109 ◽

Author(s):

J. Binoy ◽

M.K. Marchewka ◽

V.S. Jayakumar

Keyword(s):

Vibrational Spectra ◽

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Molecular conformational analysis, vibrational spectra, NBO, NLO, HOMO–LUMO and molecular docking studies of ethyl 3-( E )-(anthracen-9-yl)prop-2-enoate based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.05.092 ◽

2015 ◽

Vol 150 ◽

pp. 533-542 ◽

Author(s):

Y. Sheena Mary ◽

Hema Tresa Varghese ◽

C. Yohannan Panicker ◽

Thies Thiemann ◽

Abdulaziz A. Al-Saadi ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Docking Studies ◽

Functional Theory ◽

Molecular Docking Studies ◽

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Vibrational Spectral Analysis (Ft-Ir And Ft-Raman) Andnlo, Homo Lumo And Mep Analysis Of 4, 4 Isopropylidenebis 2,6 Dichlorophenol

International Journal of Scientific Research in Physics and Applied Sciences ◽

10.26438/ijsrpas/v7i3.94108 ◽

2019 ◽

Vol 7 (3) ◽

pp. 94-108

Author(s):

S. Saravanan ◽

G. Kanagan ◽

G.Satheeshkumar . ◽

S.Pari . ◽

R. Sambasivam

Keyword(s):

Spectral Analysis ◽

Ft Ir ◽

Homo Lumo ◽

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