Characterization of 1,5-dimethoxynaphthalene by vibrational spectroscopy (FT-IR and FT-Raman) and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.092 ◽

2015 ◽

Vol 134 ◽

pp. 191-199 ◽

Author(s):

M. Kandasamy ◽

G. Velraj ◽

S. Kalaichelvan ◽

G. Mariappan

Keyword(s):

Density Functional Theory ◽

Vibrational Spectroscopy ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Ft Ir ◽

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Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation, conformational stability, NLO properties, HOMO–LUMO and NBO analysis of hydroxyquinoline derivatives by density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.011 ◽

2013 ◽

Vol 114 ◽

pp. 449-474 ◽

Author(s):

N. Prabavathi ◽

A. Nilufer ◽

V. Krishnakumar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Conformational Stability ◽

Density Functional Theory Calculations ◽

Nbo Analysis ◽

Functional Theory ◽

Nlo Properties ◽

Ft Ir ◽

Homo Lumo ◽

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Spectroscopic (FT-IR and FT-Raman) investigation, first order hyperpolarizability, NBO, HOMO–LUMO and MEP analysis of 6-nitrochromone by ab initio and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.09.094 ◽

2015 ◽

Vol 136 ◽

pp. 771-781 ◽

Author(s):

J. Senthil kumar ◽

S. Jeyavijayan ◽

M. Arivazhagan

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

First Order ◽

Ft Ir ◽

Homo Lumo ◽

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Experimental (FT-IR, FT-Raman and UV–Vis spectra) and density functional theory calculations of diethyl 1H-pyrazole-3,5-dicarboxylate

Journal of Molecular Structure ◽

10.1016/j.molstruc.2012.03.032 ◽

2012 ◽

Vol 1019 ◽

pp. 68-79 ◽

Author(s):

N. Udaya Sri ◽

Kadali Chaitanya ◽

M.V.S. Prasad ◽

V. Veeraiah ◽

A. Veeraiah

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Ft Ir ◽

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FT-IR, FT-Raman, Molecular Geometry, Vibrational Assignments, Ab-Initio and Density Functional Theory Calculations for 4-hydroxy-2,6-dimethyl pyrimidine

International Journal of Science and Research (IJSR) ◽

10.21275/art20163751 ◽

2017 ◽

Vol 6 (1) ◽

pp. 483-496

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Geometry ◽

Functional Theory ◽

Vibrational Assignments ◽

Ft Ir ◽

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Characterization of the quasi-one-dimensional compounds δ-(EDT-TTF-CONMe2)2X, X=AsF6 and Br by vibrational spectroscopy and density functional theory calculations

The Journal of Chemical Physics ◽

10.1063/1.4865106 ◽

2014 ◽

Vol 140 (6) ◽

pp. 064504 ◽

Author(s):

Tobias Peterseim ◽

Ágnes Antal ◽

Martin Dressel ◽

Patrick Batail ◽

Natalia Drichko

Keyword(s):

Density Functional Theory ◽

Vibrational Spectroscopy ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

One Dimensional

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Density Functional Theory Calculations, Spectroscopic (FT-IR, FT-RAMAN), Frontier Molecular Orbital, Molecular Electrostatic Potential Analysis of 5-Fluoro-2-Methylbenzaldehyde

Zeitschrift für Physikalische Chemie ◽

10.1515/zpch-2016-0839 ◽

2016 ◽

Vol 230 (12) ◽

Author(s):

Sehar Iyasamy ◽

Krishnakumar Varadharajan ◽

Sivakumar Sivagnanam

Keyword(s):

Density Functional Theory ◽

Electrostatic Potential ◽

Density Functional ◽

Molecular Electrostatic Potential ◽

Density Functional Theory Calculations ◽

Frontier Molecular Orbital ◽

Functional Theory ◽

Potential Analysis ◽

Ft Ir ◽

AbstractThe FT-IR and FT-Raman spectra of 5-fluoro-2-methylbenzaldehyde (5F2MB) have been recorded in the regions 4000–400 cm

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Computationally Assisted (Solid-State Density Functional Theory) Structural (X-ray) and Vibrational Spectroscopy (FT-IR, FT-RS, TDs-THz) Characterization of the Cardiovascular Drug Lacidipine

Crystal Growth & Design ◽

10.1021/acs.cgd.5b00251 ◽

2015 ◽

Vol 15 (6) ◽

pp. 2817-2830 ◽

Author(s):

Kacper Drużbicki ◽

Jadwiga Mielcarek ◽

Anna Kiwilsza ◽

Loic Toupet ◽

Eric Collet ◽

...

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Vibrational Spectroscopy ◽

Density Functional ◽

State Density ◽

Cardiovascular Drug ◽

Functional Theory ◽

X Ray ◽

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Vibrational spectroscopy investigation and density functional theory calculations on N-benzoylhydrazine ligand and the corresponding uranyl complex

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2003.08.021 ◽

2004 ◽

Vol 60 (7) ◽

pp. 1557-1562 ◽

Author(s):

Khaled Bahgat

Keyword(s):

Density Functional Theory ◽

Vibrational Spectroscopy ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Uranyl Complex ◽

Functional Theory

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A novel selective fluorescent chemosensor for Fe3+ ions based on phthalonitrile dimer: synthesis, analysis, and theoretical studies

TURKISH JOURNAL OF CHEMISTRY ◽

10.3906/kim-2004-68 ◽

2020 ◽

Vol 44 (5) ◽

pp. 1254-1264

Author(s):

Shaya AL-RAQA ◽

İpek ÖMEROĞLU ◽

Doğan ERBAHAR ◽

Mahmut DURMUŞ

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Interaction Mechanism ◽

Coupling Reaction ◽

Cross Coupling ◽

Density Functional Theory Calculations ◽

Theoretical Studies ◽

Functional Theory ◽

Cross Coupling Reaction ◽

Phenyl-4,4-di(3,6-dibutoxyphthalonitrile) (3) was synthesized by the reaction of 1,4-phenylenebisboronic acid (1) and 4-bromo-3,6-dibutoxyphthalonitrile (2), using Suzuki cross-coupling reaction. The newly synthesized compound (3) was characterized by FT-IR, MALDI-MS, ESI-MS, 1H-NMR, 13C-NMR, and 13C-DEPT-135-NMR. The fluorescence property of phenyl-4,4-di(3,6- dibutoxyphthalonitrile) (3) towards various metal ions was investigated by fluorescence spectroscopy, and it was observed thatthe compound (3) displayed a significantly ‘turn-off’ response to Fe3+, which was referred to 1:2 complex formation between ligand (3) and Fe3+. The compound was also studied via density functional theory calculations revealing the interaction mechanism of the molecule with Fe3+ ions.

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P—N Bond Length Alterations Monitored by Infrared Absorption and Fourier Transform Raman Spectroscopy in Combination with Density Functional Theory Calculations

Applied Spectroscopy ◽

10.1366/000370203322258931 ◽

2003 ◽

Vol 57 (8) ◽

pp. 970-976 ◽

Author(s):

M. Bolboaca ◽

T. Stey ◽

A. Murso ◽

D. Stalke ◽

W. Kiefer

Keyword(s):

Density Functional Theory ◽

Fourier Transform ◽

Density Functional ◽

Structural Parameters ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Fourier Transform Raman Spectroscopy ◽

Raman And Infrared Spectroscopy ◽

Fourier Transform Raman

Fourier transform (FT) Raman and infrared spectroscopy in combination with density functional theory calculations have been applied to the vibrational characterization of the dimeric zinc diphenylphosphanyl(trimethylsilyl)amide complex [(Me3Si)2NZnPh2PNSiMe3]2 and the ortho-metallated species [Li( o-C6H4PPh2NSiMe3)]2·Et2O in relation to their parent starting materials diphenylphosphanyl (trimethylsilyl)amine Ph2P–N(H)SiMe3 and iminophosphorane Ph3P=NSiMe3. The spectroscopic changes evidenced in the spectra were correlated with the structural parameters in order to provide insight as to what extent the P–N bond is affected by the coordination to the metal center. The employment of density functional theory (DFT) calculations in addition to these spectroscopic methods offers the possibility of predicting whether the Lewis-basic imido nitrogen atom is involved in coordination not only in the solid state, but also in the gas phase.

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