X-ray, FT-Raman, FT-IR spectra and ab initio HF, DFT calculations of 2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl methacrylate

Journal of Molecular Structure ◽

10.1016/j.molstruc.2007.11.014 ◽

2008 ◽

Vol 886 (1-3) ◽

pp. 148-157 ◽

Author(s):

Mehmet Karabacak ◽

Ertan Şahin ◽

Mehmet Çınar ◽

İbrahim Erol ◽

Mustafa Kurt

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

X Ray ◽

Ethyl Methacrylate ◽

Ft Ir ◽

Ab Initio Hf ◽

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FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 4-N,N′-dimethylamino pyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.02.016 ◽

2008 ◽

Vol 71 (3) ◽

pp. 898-906 ◽

Author(s):

N. Sundaraganesan ◽

S. Kalaichelvan ◽

C. Meganathan ◽

B. Dominic Joshua ◽

J. Cornard

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Raman Spectra ◽

Ft Ir ◽

Hf And Dft Calculations ◽

Ab Initio Hf ◽

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FT-IR and FT-Raman investigation, computed vibrational intensity analysis and computed vibrational frequency analysis on m-Xylol using ab-initio HF and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.04.001 ◽

2011 ◽

Vol 79 (5) ◽

pp. 948-955 ◽

Author(s):

T. Prabhu ◽

S. Periandy ◽

S. Ramalingam

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Frequency Analysis ◽

Vibrational Frequency ◽

Intensity Analysis ◽

Ft Ir ◽

Hf And Dft Calculations ◽

Ab Initio Hf ◽

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FT-IR, FT-Raman spectra, NBO, HOMO–LUMO and thermodynamic functions of 4-chloro-3-nitrobenzaldehyde based on ab initio HF and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.08.003 ◽

2012 ◽

Vol 98 ◽

pp. 229-239 ◽

Author(s):

V. Karunakaran ◽

V. Balachandran

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Raman Spectra ◽

Thermodynamic Functions ◽

Ft Ir ◽

Hf And Dft Calculations ◽

Ab Initio Hf ◽

Homo Lumo ◽

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FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 7-chloro-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.09.150 ◽

2014 ◽

Vol 120 ◽

pp. 185-194 ◽

Author(s):

S. Muthu ◽

M. Prasath ◽

E. Isac Paulraj ◽

R. Arun Balaji

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Raman Spectra ◽

Ft Ir ◽

Hf And Dft Calculations ◽

Ab Initio Hf ◽

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Ab initio HF and DFT simulations, FT-IR and FT-Raman vibrational analysis of α-chlorotoluene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.04.043 ◽

2010 ◽

Vol 77 (1) ◽

pp. 150-159 ◽

Author(s):

P.B. Nagabalasubramanian ◽

S. Periandy ◽

S. Mohan

Keyword(s):

Ab Initio ◽

Vibrational Analysis ◽

Ft Ir ◽

Dft Simulations ◽

Ab Initio Hf ◽

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FT-Raman and FT-IR spectra and DFT calculations of chalcone (2 E )-1-(4-aminophenyl)-3-phenyl-prop-2-en-1-one

Vibrational Spectroscopy ◽

10.1016/j.vibspec.2018.04.007 ◽

2018 ◽

Vol 97 ◽

pp. 1-7 ◽

Author(s):

R.N.S. Santiago ◽

P.T.C. Freire ◽

A.M.R. Teixeira ◽

P.N. Bandeira ◽

H.S. Santos ◽

...

Keyword(s):

Dft Calculations ◽

Ft Ir ◽

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FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on 4-chloro-3-nitrotoluene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.12.067 ◽

2012 ◽

Vol 89 ◽

pp. 137-148 ◽

Author(s):

M. Govindarajan ◽

M. Karabacak ◽

A. Suvitha ◽

S. Periandy

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Dft Studies ◽

Ft Ir ◽

Ab Initio Hf ◽

Homo Lumo ◽

Structure Calculations ◽

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Structure of 5-benzoyl-4-phenyl-2-chloropyrimidine studied by X-ray diffraction, DFT calculations, NMR and FT-IR spectra

Journal of Molecular Structure ◽

10.1016/j.molstruc.2012.07.010 ◽

2012 ◽

Vol 1030 ◽

pp. 1-9 ◽

Author(s):

Ersin İnkaya ◽

Muharrem Dinçer ◽

Emine Şahan ◽

İsmail Yıldırım ◽

Orhan Büyükgüngör

Keyword(s):

Dft Calculations ◽

X Ray Diffraction ◽

X Ray ◽

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FT-Raman, FT-IR spectra and DFT calculations on monomeric and dimeric structures of 5-fluoro- and 5-chloro-salicylic acid

Journal of Raman Spectroscopy ◽

10.1002/jrs.2551 ◽

2010 ◽

Vol 41 (9) ◽

pp. 1085-1097 ◽

Author(s):

Mehmet Karabacak ◽

Etem Kose ◽

Mustafa Kurt

Keyword(s):

Salicylic Acid ◽

Dft Calculations ◽

Ft Ir ◽

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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 ◽

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 ◽

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