FT-IR, FT-Raman and UV spectroscopic investigation, electronic properties, electric moments, and NBO analysis of anethole using quantum chemical calculations

Spectroscopic Investigation ◽

Quantum Chemical ◽

Nbo Analysis ◽

Ft Ir ◽

Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.02.035 ◽

2013 ◽

Vol 109 ◽

pp. 298-307 ◽

Cited By ~ 26

Author(s):

Leena Sinha ◽

Mehmet Karabacak ◽

V. Narayan ◽

Mehmet Cinar ◽

Onkar Prasad

Keyword(s):

Molecular Structure ◽

Electronic Properties ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

Nbo Analysis ◽

Ft Ir ◽

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 ◽

Cited By ~ 20

Author(s):

V. Balachandran ◽

K. Parimala

Keyword(s):

Raman Spectra ◽

Quantum Chemical ◽

Nbo Analysis ◽

Molecular Structures ◽

Nlo Properties ◽

Ft Ir ◽

Amino Pyrimidine ◽

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

Molecular structure analysis and spectroscopic characterization of carbimazole with experimental (FT-IR, FT-Raman and UV–Vis) techniques and quantum chemical calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.07.055 ◽

2013 ◽

Vol 1052 ◽

pp. 38-49 ◽

Cited By ~ 2

Author(s):

T. Gnanasambandan ◽

S. Gunasekaran ◽

S. Seshadri

Keyword(s):

Molecular Structure ◽

Structure Analysis ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

Ft Ir ◽

Molecular Structure Analysis ◽

Quantum chemical insight into molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT–IR, FT–Raman), drug likeness and molecular docking of the novel anti COVID-19 molecule 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide - dimer

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2020.118825 ◽

2021 ◽

Vol 244 ◽

pp. 118825

Author(s):

S.J. Jenepha Mary ◽

Mohd Usman Mohd Siddique ◽

Sayantan Pradhan ◽

Venkatesan Jayaprakash ◽

C. James

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Quantum Chemical ◽

Nbo Analysis ◽

The Novel ◽

Ft Ir ◽

Insight Into ◽

Ft Raman ◽

Hydrogen Bonded

Vibrational spectroscopic (FT-IR, FT-Raman) and quantum chemical calculations of 1-(5,5-dioxido-10H-phenothiazin-10-yl)ethanone

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.10.032 ◽

2014 ◽

Vol 120 ◽

pp. 445-455 ◽

Cited By ~ 11

Author(s):

Manpreet Kaur ◽

Y. Shyma Mary ◽

C. Yohannan Panicker ◽

Hema Tresa Varghese ◽

H.S. Yathirajan ◽

...

Keyword(s):

Quantum Chemical ◽

Ft Ir ◽

Monomeric and dimeric structures analysis and spectroscopic characterization of 3,5-difluorophenylboronic acid with experimental (FT-IR, FT-Raman, 1H and 13C NMR, UV) techniques and quantum chemical calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.10.064 ◽

2014 ◽

Vol 1058 ◽

pp. 79-96 ◽

Cited By ~ 36

Author(s):

Mehmet Karabacak ◽

Etem Kose ◽

Ahmet Atac ◽

Abdullah M. Asiri ◽

Mustafa Kurt

Keyword(s):

13C Nmr ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

1H And 13C Nmr ◽

Ft Ir ◽

Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.10.114 ◽

2014 ◽

Vol 121 ◽

pp. 404-414 ◽

Cited By ~ 16

Author(s):

Rajeev T. Ulahannan ◽

C. Yohannan Panicker ◽

Hema Tresa Varghese ◽

C. Van Alsenoy ◽

Robert Musiol ◽

...

Keyword(s):

Carboxylic Acid ◽

Quantum Chemical ◽

Ft Ir ◽

Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.01.018 ◽

2014 ◽

Vol 125 ◽

pp. 252-263 ◽

Cited By ~ 10

Author(s):

V. Sangeetha ◽

M. Govindarajan ◽

N. Kanagathara ◽

M.K. Marchewka ◽

S. Gunasekaran ◽

...

Keyword(s):

Vibrational Spectra ◽

Quantum Chemical ◽

Ft Ir ◽

Molecular and vibrational structure of 3-amino-2-bromo pyridine: FT-IR, FT-Raman and quantum chemical calculations

10.1063/1.3482834 ◽

2010 ◽

Author(s):

G. Velraj ◽

M. Kandasamy ◽

P. M. Champion ◽

L. D. Ziegler

Keyword(s):

Quantum Chemical ◽

Vibrational Structure ◽

Ft Ir ◽