Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of P-N,N-dimethylaminobenzylidenemalononitrile (DBM)

M.M. El-Nahass; M.A. Kamel; A.F. El-deeb; A.A. Atta; S.Y. Huthaily

doi:10.1016/j.saa.2011.02.055

Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of P-N,N-dimethylaminobenzylidenemalononitrile (DBM)

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.02.055 ◽

2011 ◽

Vol 79 (3) ◽

pp. 443-450 ◽

Cited By ~ 28

Author(s):

M.M. El-Nahass ◽

M.A. Kamel ◽

A.F. El-deeb ◽

A.A. Atta ◽

S.Y. Huthaily

Keyword(s):

Ab Initio ◽

Vibrational Spectroscopy ◽

Ft Ir ◽

Ab Initio Hf

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Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of 3-(2-(4-isopropylpiperazin-1-yl)-2-oxoethyl)-6-(4-methoxybenzoyl)benzo[d]thiazol-2(3H)-one

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.08.083 ◽

2013 ◽

Vol 101 ◽

pp. 204-217 ◽

Cited By ~ 5

Author(s):

Erol Taşal ◽

Mustafa Kumalar

Keyword(s):

Ab Initio ◽

Vibrational Spectroscopy ◽

Ft Ir ◽

Ab Initio Hf

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Normal coordinate analysis and vibrational spectroscopy (FT-IR and FT-Raman) studies of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid using ab initio HF and DFT method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.09.014 ◽

2012 ◽

Vol 99 ◽

pp. 90-96 ◽

Cited By ~ 9

Author(s):

A. Prabakaran ◽

S. Muthu

Keyword(s):

Ab Initio ◽

Vibrational Spectroscopy ◽

Dft Method ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Ft Ir ◽

Ab Initio Hf ◽

Ft Raman

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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 ◽

Cited By ~ 43

Author(s):

P.B. Nagabalasubramanian ◽

S. Periandy ◽

S. Mohan

Keyword(s):

Ab Initio ◽

Vibrational Analysis ◽

Ft Ir ◽

Dft Simulations ◽

Ab Initio Hf ◽

Ft Raman

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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 ◽

Cited By ~ 114

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 ◽

Ft Raman

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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 ◽

Cited By ~ 52

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 ◽

Ft Raman

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Conformational stability, the spectroscopic (FT-IR and UV), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 6,8-diphenylimidazo[1,2-α]pyrazine molecule by ab initio HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.06.021 ◽

2011 ◽

Vol 81 (1) ◽

pp. 339-352 ◽

Cited By ~ 2

Author(s):

İsa Sıdır ◽

Yadigar Gülseven Sıdır ◽

İsmail Kayagil

Keyword(s):

Ab Initio ◽

Density Functional ◽

Conformational Stability ◽

Nbo Analysis ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf

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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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FT-IR, FT-Raman spectra and ab initio HF, DFT vibrational analysis of p-chlorobenzoic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.05.051 ◽

2008 ◽

Vol 69 (3) ◽

pp. 871-879 ◽

Cited By ~ 40

Author(s):

N. Sundaraganesan ◽

B. Anand ◽

C. Meganathan ◽

B. Dominic Joshua

Keyword(s):

Ab Initio ◽

Raman Spectra ◽

Vibrational Analysis ◽

Chlorobenzoic Acid ◽

Ft Ir ◽

Ab Initio Hf ◽

Ft Raman

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Vibrational spectroscopy (FTIR and FTRaman) investigation using ab initio (HF) and DFT (B3LYP and B3PW91) analysis on the structure of 2-amino pyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.04.027 ◽

2010 ◽

Vol 77 (1) ◽

pp. 73-81 ◽

Cited By ~ 63

Author(s):

S. Ramalingam ◽

S. Periandy ◽

S. Mohan

Keyword(s):

Ab Initio ◽

Vibrational Spectroscopy ◽

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 ◽

Cited By ~ 10

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 ◽

Ft Raman

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