Electronic and vibrational spectroscopic (FT-IR and FT-Raman) investigation using ab initio (HF) and DFT (B3LYP and B3PW91) and HOMO/LUMO/MEP analysis on the structure of l -serine methyl ester hydrogen chloride

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.04.014 ◽

2018 ◽

Vol 1166 ◽

pp. 422-441 ◽

Cited By ~ 3

Author(s):

G. Nageswari ◽

Gene George ◽

S. Ramalingam ◽

M. Govindarajan

Keyword(s):

Methyl Ester ◽

Ab Initio ◽

Hydrogen Chloride ◽

Ft Ir ◽

Ab Initio Hf ◽

Homo Lumo ◽

Ft Raman

Download Full-text

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

Download Full-text

FT-IR, FT-Raman, NMR spectral analysis and theoretical NBO, HOMO–LUMO analysis of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)ethane by ab initio HF and DFT methods

Journal of Molecular Structure ◽

10.1016/j.molstruc.2010.07.025 ◽

2010 ◽

Vol 981 (1-3) ◽

pp. 59-70 ◽

Cited By ~ 22

Author(s):

S. Subashchandrabose ◽

Akhil R. Krishnan ◽

H. Saleem ◽

V. Thanikachalam ◽

G. Manikandan ◽

...

Keyword(s):

Spectral Analysis ◽

Ab Initio ◽

Dft Methods ◽

Ft Ir ◽

Ab Initio Hf ◽

Homo Lumo ◽

Ft Raman

Download Full-text

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 ◽

Cited By ~ 30

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 ◽

Ft Raman

Download Full-text

FT-IR, FT-Raman, ab initio and DFT structural, vibrational frequency and HOMO–LUMO analysis of 1-naphthaleneacetic acid methyl ester

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.07.029 ◽

2011 ◽

Vol 82 (1) ◽

pp. 169-180 ◽

Cited By ~ 24

Author(s):

P.B. Nagabalasubramanian ◽

Mehmet Karabacak ◽

S. Periandy

Keyword(s):

Methyl Ester ◽

Ab Initio ◽

Vibrational Frequency ◽

Acid Methyl Ester ◽

Naphthaleneacetic Acid ◽

Acid Methyl ◽

Ft Ir ◽

Homo Lumo ◽

Ab Initio And Dft ◽

Ft Raman

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

FT-IR and FT-Raman spectra and vibrational investigation of 4-chloro-2-fluoro toluene using ab initio HF and DFT (B3LYP/B3PW91) calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.11.005 ◽

2011 ◽

Vol 78 (1) ◽

pp. 429-436 ◽

Cited By ~ 27

Author(s):

S. Ramalingam ◽

S. Periandy ◽

B. Elanchezhian ◽

S. Mohan

Keyword(s):

Ab Initio ◽

Raman Spectra ◽

Ft Ir ◽

Ab Initio Hf ◽

Ft Raman

Download Full-text