Quantum chemical determination of molecular geometries, interpretation of FT-IR, FT-Raman spectra and charge transfer properties for N-(2-cyanoethyl)-N-methylaniline

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.12.084 ◽

2014 ◽

Vol 124 ◽

pp. 1-11 ◽

Author(s):

B. Revathi ◽

A. Nataraj ◽

V. Balachandran

Keyword(s):

Charge Transfer ◽

Raman Spectra ◽

Quantum Chemical ◽

Chemical Determination ◽

Ft Ir ◽

Transfer Properties ◽

Download Full-text

Retraction notice to: Experimental FT-IR, FT-Raman spectra and quantum chemical studies of optimized molecular structures, conformers and vibrational characteristics of Nicotinic acid and Thio-nicotinic acid [Spectrochim. Acta Part A: Mol. Biomol. Spectrosc. 96 (2012) 163–178]

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.08.042 ◽

2012 ◽

Vol 96 ◽

pp. R1 ◽

Author(s):

Priyanka Singh ◽

T.K. Yadav ◽

M. Karabacak ◽

R.A. Yadav ◽

N.P. Singh

Keyword(s):

Nicotinic Acid ◽

Raman Spectra ◽

Quantum Chemical ◽

Molecular Structures ◽

Vibrational Characteristics ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Ft Ir ◽

Retraction Notice ◽

Download Full-text

Quantum chemical determination of molecular geometries and interpretation of FTIR and Raman spectra for 2,3,4-and 2,3,6-tri-fluoro-benzonitriles

Vibrational Spectroscopy ◽

10.1016/j.vibspec.2008.01.015 ◽

2008 ◽

Vol 47 (1) ◽

pp. 26-37 ◽

Author(s):

V. Mukherjee ◽

Karunakar Singh ◽

N.P. Singh ◽

R.A. Yadav

Keyword(s):

Raman Spectra ◽

Quantum Chemical ◽

Chemical Determination

Download Full-text

Determination of structural and vibrational spectroscopic properties of 2-, 3-, 4-nitrobenzenesulfonamide using FT-IR and FT-Raman experimental techniques and DFT quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.10.003 ◽

2012 ◽

Vol 85 (1) ◽

pp. 261-270 ◽

Author(s):

Mehmet Karabacak ◽

Emel Postalcilar ◽

Mehmet Cinar

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Spectroscopic Properties ◽

Experimental Techniques ◽

Ft Ir ◽

Download Full-text

Vibrational (FT-IR and FT-Raman) spectra and quantum chemical studies on the molecular orbital calculations, chemical reactivity and thermodynamic parameters of 2-chloro-5-(trifluoromethyl) aniline

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.01.034 ◽

2013 ◽

Vol 107 ◽

pp. 72-81 ◽

Author(s):

T. Karthick ◽

V. Balachandran ◽

S. Perumal ◽

A. Nataraj

Keyword(s):

Thermodynamic Parameters ◽

Molecular Orbital ◽

Raman Spectra ◽

Quantum Chemical ◽

Chemical Reactivity ◽

Molecular Orbital Calculations ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Ft Ir ◽

Download Full-text

FT-IR, FT-Raman spectra and quantum chemical calculations of 3,4-dimethoxyaniline

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.026 ◽

2008 ◽

Vol 70 (1) ◽

pp. 50-59 ◽

Author(s):

N. Sundaraganesan ◽

M. Priya ◽

C. Meganathan ◽

B. Dominic Joshua ◽

J.P. Cornard

Keyword(s):

Quantum Chemical Calculations ◽

Raman Spectra ◽

Quantum Chemical ◽

Ft Ir ◽

Download Full-text

RETRACTED: Experimental FT-IR, FT-Raman spectra and quantum chemical studies of optimized molecular structures, conformers and vibrational characteristics of nicotinic acid and thio-nicotinic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.04.063 ◽

2012 ◽

Vol 96 ◽

pp. 163-178 ◽

Author(s):

Priyanka Singh ◽

T.K. Yadav ◽

M. Karabacak ◽

R.A. Yadav ◽

N.P. Singh

Keyword(s):

Nicotinic Acid ◽

Raman Spectra ◽

Quantum Chemical ◽

Molecular Structures ◽

Vibrational Characteristics ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Ft Ir ◽

Download Full-text

FT-IR, FT-Raman spectra and quantum chemical calculations of some chloro substituted phenoxy acetic acids

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.12.022 ◽

2008 ◽

Vol 70 (2) ◽

pp. 430-438 ◽

Author(s):

N. Sundaraganesan ◽

C. Meganathan ◽

B. Karthikeyan

Keyword(s):

Quantum Chemical Calculations ◽

Raman Spectra ◽

Quantum Chemical ◽

Ft Ir ◽

Ft Raman ◽

Download Full-text

Quantum chemical determination of molecular geometries and interpretation of FTIR and Raman spectra for 2,4,5- and 3,4,5-tri-fluoro-benzonitriles

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.06.017 ◽

2008 ◽

Vol 71 (4) ◽

pp. 1571-1580 ◽

Author(s):

V. Mukherjee ◽

Karunakar Singh ◽

N.P. Singh ◽

R.A. Yadav

Keyword(s):

Raman Spectra ◽

Quantum Chemical ◽

Chemical Determination

Download Full-text

Molecular structures, FT-IR and FT-Raman spectra, NBO analysis, NLO properties, reactive sites and quantum chemical calculations of keto–enol tautomerism (2-amino-4-pyrimidinol and 2-amino-pyrimidine-4(1H)-one)

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.10.011 ◽

2013 ◽

Vol 102 ◽

pp. 30-51 ◽

Author(s):

V. Balachandran ◽

K. Parimala

Keyword(s):

Quantum Chemical Calculations ◽

Raman Spectra ◽

Quantum Chemical ◽

Nbo Analysis ◽

Molecular Structures ◽

Nlo Properties ◽

Ft Ir ◽

Amino Pyrimidine ◽

Download Full-text

Molecular structure, NBO analysis of the hydrogen-bonded interactions, Spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - Quantum chemical approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2020.119388 ◽

2020 ◽

pp. 119388

Author(s):

S.J. Jenepha Mary ◽

Sayantan Pradhan ◽

C. James

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Quantum Chemical ◽

Nbo Analysis ◽

The Novel ◽

Chemical Approach ◽

Ft Ir ◽

Quantum Chemical Approach ◽

Ft Raman ◽

Hydrogen Bonded

Download Full-text