Ab initio, density functional computations, FT-IR, FT-Raman and molecular geometry of 4-morpholine carbonitrile

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.09.081 ◽

2013 ◽

Vol 101 ◽

pp. 148-155 ◽

Cited By ~ 5

Author(s):

R. John Xavier ◽

S. Ashok Raj

Keyword(s):

Ab Initio ◽

Density Functional ◽

Molecular Geometry ◽

Ft Ir ◽

Ft Raman ◽

Density Functional Computations

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FT-IR and FT-Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometry, atomic charges and some molecular properties of the biomolecule 5-iodouracil

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.10.003 ◽

2010 ◽

Vol 940 (1-3) ◽

pp. 29-44 ◽

Cited By ~ 17

Author(s):

V.K. Rastogi ◽

M. Alcolea Palafox ◽

A. Guerrero-Martínez ◽

G. Tardajos ◽

J.K. Vats ◽

...

Keyword(s):

Ab Initio ◽

Raman Spectra ◽

Vibrational Spectra ◽

Density Functional ◽

Molecular Geometry ◽

Molecular Properties ◽

Atomic Charges ◽

Ft Ir ◽

Ft Raman ◽

Density Functional Computations

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FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra, molecular geometry, conformational stability and some molecular properties of 1-Bromo-2,3-dimethoxynaphthalene

Journal of Molecular Structure ◽

10.1016/j.molstruc.2014.04.022 ◽

2014 ◽

Vol 1074 ◽

pp. 51-61 ◽

Cited By ~ 3

Author(s):

G. Mariappan ◽

N. Sundaraganesan

Keyword(s):

Raman Spectra ◽

Vibrational Spectra ◽

Density Functional ◽

Conformational Stability ◽

Molecular Geometry ◽

Molecular Properties ◽

Ft Ir ◽

Ft Raman ◽

Density Functional Computations

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FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of 2-hydroxyquinoxaline

Journal of Molecular Structure ◽

10.1016/j.molstruc.2009.10.035 ◽

2010 ◽

Vol 963 (2-3) ◽

pp. 194-201 ◽

Cited By ~ 9

Author(s):

Şenay Yurdakul ◽

Turgay Polat

Keyword(s):

Raman Spectra ◽

Vibrational Spectra ◽

Density Functional ◽

Molecular Geometry ◽

Ft Ir ◽

Ft Raman ◽

Density Functional Computations

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FT-IR, FT-Raman, NMR spectra, density functional computations of the vibrational assignments (for monomer and dimer) and molecular geometry of anticancer drug 7-amino-2-methylchromone

Journal of Molecular Structure ◽

10.1016/j.molstruc.2014.01.064 ◽

2014 ◽

Vol 1063 ◽

pp. 192-202 ◽

Cited By ~ 8

Author(s):

G. Mariappan ◽

N. Sundaraganesan

Keyword(s):

Anticancer Drug ◽

Density Functional ◽

Nmr Spectra ◽

Molecular Geometry ◽

Vibrational Assignments ◽

Ft Ir ◽

Ft Raman ◽

Density Functional Computations

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FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of butylated hydroxy toluene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.03.034 ◽

2011 ◽

Vol 79 (3) ◽

pp. 562-569 ◽

Cited By ~ 31

Author(s):

P. Chinna Babu ◽

N. Sundaraganesan ◽

Ö. Dereli ◽

E. Türkkan

Keyword(s):

Raman Spectra ◽

Vibrational Spectra ◽

Density Functional ◽

Molecular Geometry ◽

Ft Ir ◽

Ft Raman ◽

Density Functional Computations

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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 ◽

Ft Raman

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FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil

Chemical Physics ◽

10.1016/j.chemphys.2007.07.032 ◽

2007 ◽

Vol 340 (1-3) ◽

pp. 17-31 ◽

Cited By ~ 86

Author(s):

M. Alcolea Palafox ◽

G. Tardajos ◽

A. Guerrero-Martínez ◽

V.K. Rastogi ◽

D. Mishra ◽

...

Keyword(s):

Raman Spectra ◽

Vibrational Spectra ◽

Density Functional ◽

Molecular Geometry ◽

Ft Ir ◽

Ft Raman ◽

Density Functional Computations

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FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.09.002 ◽

2010 ◽

Vol 77 (5) ◽

pp. 1099-1107 ◽

Cited By ~ 31

Author(s):

P.B. Nagabalasubramanian ◽

S. Periandy

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Geometry ◽

Functional Theory ◽

Vibrational Assignments ◽

Ft Raman

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FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-methyluracil (thymine)

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.08.060 ◽

2015 ◽

Vol 137 ◽

pp. 625-640 ◽

Cited By ~ 16

Author(s):

J.S. Singh

Keyword(s):

Ab Initio ◽

Raman Spectra ◽

Vibrational Spectra ◽

Density Functional ◽

Ir And Raman Spectra ◽

Atomic Charges ◽

Ft Ir ◽

Ir And Raman ◽

Density Functional Computations

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The spectroscopic (FT-IR, FT-Raman and NMR), NCA, Fukui function analysis first order hyperpolarizability, TGA of 6-chloro-3,4dihydro-2H-1,2,4-benzothiazine-7-sulphonamide1,1-dioxide by ab initio HF and Density Functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.12.037 ◽

2014 ◽

Vol 123 ◽

pp. 230-240 ◽

Cited By ~ 6

Author(s):

E. Elamurugu Porchelvi ◽

S. Muthu

Keyword(s):

Ab Initio ◽

Density Functional ◽

Function Analysis ◽

Density Functional Method ◽

Functional Method ◽

Fukui Function ◽

First Order ◽

Ft Ir ◽

Ab Initio Hf ◽

Ft Raman

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