original ) (raw )Vibrational spectroscopy (FT-IR and FT-Raman) investigation, and hybrid computational (HF and DFT) analysis on the structure of 2,3-naphthalenediol
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011
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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
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2012
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Spectroscopic (FTIR and FT Raman) analysis and vibrational study on 2,3-dimethyl naphthalene using ab-initio HF and DFT calculations
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011
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FT-IR, FT-Raman, ab initio and DFT structural, vibrational frequency and HOMO–LUMO analysis of 1-naphthaleneacetic acid methyl ester
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011
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Theoretical and experimental studies of vibrational spectra of naphthalene and its cation
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FT-IR, FT-Raman and UV spectral investigation; computed frequency estimation analysis and electronic structure calculations on 1-nitronaphthalene
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2012
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FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene
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Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2010
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Spectroscopic Analysis and Computational Investigation (FMO, MESP and NLO) of 1,2-Dimethylnaphthalene
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Asian Journal of Chemistry, 2017
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IRJET-Molecular Structure, Spectroscopic(FT-IR,FT-Raman, NMR,UV), HOMO- LUMO Analysis of 1-Bromo-4-Nitrobenzene by Quantum Computational Methods
IRJET Journal
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Molecular Structure, Spectroscopic(FT-IR,FT-Raman, NMR,UV), HOMO- LUMO Analysis of 1-Bromo-4-Nitrobenzene by Quantum Computational Methods
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Experimental (FT-IR and FT-Raman), electronic structure and DFT studies on 1-methoxynaphthalene
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011
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Quantum chemical computational methods have proved to be an essential tool for interpreting and predicting the vibrational spectra
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Simulation of FT-IR and FT-Raman Spectra Based on Scaled DFT Calculations, Vibrational Assignments, Hyperpolarizability, NMR Chemical Shifts and Homo-Lumo Analysis of 1-Chloro-4-Nitrobenzene
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Spectroscopic studies (FTIR, FT-Raman and UV), potential energy surface scan, normal coordinate analysis and NBO analysis of (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl) piperidine-3,4,5-triol by DFT methods
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013
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Ab-initio and DFT calculations on molecular structure, NBO, HOMO–LUMO study and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015
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Molecular structure, vibrational spectroscopic, first‐order hyperpolarizability and HOMO, LUMO studies of 3‐hydroxy‐2‐naphthoic acid hydrazide
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Journal of Raman …, 2010
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Molecular structure and vibrational and chemical shift assignments of 3,5-bis-(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4 H-pyran-4-one: A combined experimental and theoretical analysis
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Journal of Molecular Structure, 2010
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Scaled Quantum Chemical Calculations and FTIR , FT-Raman Spectra , NBO , Thermodynamical behavior , HOMO-LUMO and Electronic Structure Calculatuions on 4-( Dimethylamine ) Benzophenone
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Synthesis, spectroscopic and computational investigation of bis (3-methoxyphenylthio) ethyl) naphthalene
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College & Research Libraries, 2018
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Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, and 1H) and HOMO–LUMO analysis of 2,4-dimethoxy benzaldehyde (DMBA) and 4-methoxy-3-methyl benzaldehyde (MMBA)
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Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation on 1- phenyl-2-nitropropene by quantum computational calculations
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Density functional theory, comparative vibrational spectroscopic studies, NBO, HOMO–LUMO analyses and thermodynamic functions of N-(bromomethyl)phthalimide and N-(chloromethyl)phthalimide
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2012
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Molecular Structure and Vibrational Frequencies of N-Aminophthalimide
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Vibrational Spectral Analysis on FT-IR, FT- Raman, 1 H & 13 C NMR and UV-Visible using Density Functional Theory (DFT) investigation: Docking and Antibacterial Studies of 4- Carboxyphenylboronic acid
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International Journal of Research and Analytical Reviews (IJRAR), 2018
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Investigations on stabilities and intermolecular interactions of different naphthalene derivatives dimers by using B3LYP and M06-2X density functional calculations
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Russian Journal of Physical Chemistry A, 2014
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Experimental (FT-IR, FT-Raman, UV–Vis, 1 H and 13 C NMR) and computational (density functional theory) studies on 3-bromophenylboronic acid
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Electronic structure, electric moments and vibrational analysis of 3-(2-methoxyphenoxy) propane-1,2-diol by ab initio and density functional theory
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Journal of Atomic and Molecular Sciences, 2011
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Fourier transform infrared and Raman spectra, vibrational assignment and density functional theory calculations of naphthazarin
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Spectrochimica Acta Part A-molecular and Biomolecular Spectroscopy, 2004
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Molecular structure, vibrational, UV, NMR , molecular electrostatic surface potential and HOMO-LUMO Analysis of 1,4-dichloro-2-nitrobenzene
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Experimental ( FTIR , FT-Raman , NMR ) and computational ( NLO , FMO , MEPS ) investigation of methyl 2 , 4-dihydroxy-6-methyl benzoate
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FT-IR, FT-Raman, NMR and UV–Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures)
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Molecular Structure, Vibrational Analysis and First Order Hyperpolarizability of 4-Methyl-3-Nitrobenzoic Acid Using Density Functional Theory
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Optics and Photonics Journal, 2015
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Molecular Structure, Vibrational Spectral Studies, NLO Properties and frontier molecular investigations of 2-Chloro-6-Fluoro Benzaldehyde by DFT
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Anharmonicity in the Vibrational Spectra of Naphthalene and Naphthalene-d8: Experiment and Theory
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The journal of physical chemistry. A, 2016
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Vibrational Spectral Investigations, NLO and Homo LUMO Analysis of 4-Chloro-2, 6-Dibromoaniline
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