Density functional theory study, FT-IR and FT-Raman spectra and SQM force field calculation for vibrational analysis of 1, 3-Bis (hydroxymethyl) benzimidazolin-2-one

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.003 ◽

2013 ◽

Vol 114 ◽

pp. 432-440

Author(s):

Lynnette Joseph ◽

D. Sajan ◽

K. Chaitanya ◽

H.C. Devarajegowda ◽

Jayakumary Isac

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Vibrational Analysis ◽

Field Calculation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Force Field Calculation ◽

Ft Ir ◽

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Density functional theory study and vibrational analysis of FT-IR and FT-Raman spectra of N-hydroxyphthalimide

Journal of Raman Spectroscopy ◽

10.1002/jrs.2214 ◽

2009 ◽

Vol 40 (8) ◽

pp. 987-991 ◽

Author(s):

V. Krishnakumar ◽

M. Sivasubramanian ◽

S. Muthunatesan

Keyword(s):

Density Functional Theory ◽

Raman Spectra ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Study ◽

Functional Theory ◽

Ft Ir ◽

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Analytic energy gradient in combined time-dependent density functional theory and polarizable force field calculation

The Journal of Chemical Physics ◽

10.1063/1.3491814 ◽

2010 ◽

Vol 133 (14) ◽

pp. 144112 ◽

Author(s):

Dejun Si ◽

Hui Li

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Time Dependent ◽

Field Calculation ◽

Functional Theory ◽

Polarizable Force Field ◽

Energy Gradient ◽

Force Field Calculation ◽

Dependent Density

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FT-Raman, FT-IR and normal-mode analysis of carcinogenic polycyclic aromatic hydrocarbons. Part I?a density functional theory study of benzo(a)pyrene (BaP) and benzo(e)pyrene (BeP)

Journal of Raman Spectroscopy ◽

10.1002/1097-4555(200101)32:1<45::aid-jrs666>3.0.co;2-9 ◽

2001 ◽

Vol 32 (1) ◽

pp. 45-51 ◽

Author(s):

H.-P. Chiang ◽

B. Mou ◽

K. P. Li ◽

P. Chiang ◽

D. Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Aromatic Hydrocarbons ◽

Density Functional ◽

Normal Mode Analysis ◽

Mode Analysis ◽

Density Functional Theory Study ◽

Functional Theory ◽

Polycyclic Aromatic ◽

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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Study on the structure, vibrational analysis and molecular docking of fluorophenyl derivatives using FT-IR and density functional theory computations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.03.070 ◽

2018 ◽

Vol 1164 ◽

pp. 172-179 ◽

Author(s):

Abdul-Malek S. Al-Tamimi ◽

Y. Sheena Mary ◽

Hanan M. Hassan ◽

K.S. Resmi ◽

Ali A. El-Emam ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Density Functional ◽

Vibrational Analysis ◽

Functional Theory ◽

Ft Ir ◽

Density Functional Theory Computations

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The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.09.007 ◽

2016 ◽

Vol 153 ◽

pp. 754-770 ◽

Author(s):

Mehmet Karabacak ◽

Zuhre Calisir ◽

Mustafa Kurt ◽

Etem Kose ◽

Ahmet Atac

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Nmr Study ◽

Ft Ir ◽

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A force field derived by density functional theory for 4-ethylimidazole: use of the ultraviolet resonance Raman intensities to check the vibrational analysis

Journal of Raman Spectroscopy ◽

10.1002/(sici)1097-4555(199711)28:11<909::aid-jrs187>3.0.co;2-x ◽

1997 ◽

Vol 28 (11) ◽

pp. 909-916 ◽

Author(s):

H. Gallouj ◽

P. Lagant ◽

G. Vergoten

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Resonance Raman ◽

Vibrational Analysis ◽

Functional Theory ◽

Resonance Raman Intensities ◽

Raman Intensities ◽

Ultraviolet Resonance Raman

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Conformational stability, spectroscopic (FT-IR, FT-Raman and UV–Vis) analysis, NLO, NBO, FMO and Fukui function analysis of 4-hexylacetophenone by density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.11.091 ◽

2015 ◽

Vol 138 ◽

pp. 406-423 ◽

Author(s):

S. Saravanan ◽

V. Balachandran

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Function Analysis ◽

Conformational Stability ◽

Fukui Function ◽

Functional Theory ◽

Ft Ir ◽

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Pyrolysis Mechanism of Metal-Ion-Exchanged Lignite: A Combined Reactive Force Field and Density Functional Theory Study

Energy & Fuels ◽

10.1021/ef501156b ◽

2014 ◽

Vol 28 (8) ◽

pp. 5373-5381 ◽

Author(s):

Guang-Yue Li ◽

Quan-An Xie ◽

Hang Zhang ◽

Rui Guo ◽

Feng Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Metal Ion ◽

Density Functional ◽

Reactive Force ◽

Density Functional Theory Study ◽

Reactive Force Field ◽

Functional Theory ◽

Pyrolysis Mechanism

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Spectroscopic (NMR, UV, FT-IR and FT-Raman) analysis and theoretical investigation of nicotinamide N-oxide with density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.08.027 ◽

2011 ◽

Vol 83 (1) ◽

pp. 250-258 ◽

Author(s):

Ahmet Atac ◽

Mehmet Karabacak ◽

Etem Kose ◽

Caglar Karaca

Keyword(s):

Density Functional Theory ◽

Theoretical Investigation ◽

Density Functional ◽

Functional Theory ◽

Raman Analysis ◽

Ft Ir ◽

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