Spectroscopic (FT-IR, FT-Raman, and 13C SS-NMR) and quantum chemical investigations to provide structural insights into nitrofurantoin–4-hydroxybenzoic acid cocrystals

Anuradha Shukla; Eram Khan; MHD. Bashir Alsirawan; Rajorshi Mandal; Poonam Tandon; Venu R. Vangala

doi:10.1039/c8nj05946b

Spectroscopic (FT-IR, FT-Raman, and 13C SS-NMR) and quantum chemical investigations to provide structural insights into nitrofurantoin–4-hydroxybenzoic acid cocrystals

New Journal of Chemistry ◽

10.1039/c8nj05946b ◽

2019 ◽

Vol 43 (18) ◽

pp. 7136-7149 ◽

Cited By ~ 1

Author(s):

Anuradha Shukla ◽

Eram Khan ◽

MHD. Bashir Alsirawan ◽

Rajorshi Mandal ◽

Poonam Tandon ◽

...

Keyword(s):

Quantum Chemical ◽

Molecular Geometry ◽

Hydroxybenzoic Acid ◽

Ft Ir ◽

Non Covalent Interactions ◽

The Stability ◽

Covalent Interactions ◽

Structural Insights ◽

Ft Raman

Non-covalent interactions contribute considerably to the stability of cocrystals and have appreciable effects on their molecular geometry as well.

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Corrigendum to “Molecular geometry and vibrational studies of 3,5-diamino-1,2,4-triazole using quantum chemical calculations and FT-IR and FT-RAMAN spectroscopies” [Spectrochim. Acta A Mol. Biomol. Spectrosc. 2011 Jan.; 78(1):347-53. doi: 10.1016/j.saa.2010.10.019. Epub 2010 Oct. 26]

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2016.05.015 ◽

2016 ◽

Vol 167 ◽

pp. 32

Author(s):

L. Guennoun ◽

J. El jastimi ◽

F. Guédira ◽

K. Marakchi ◽

O.K. Kabbaj ◽

...

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Molecular Geometry ◽

Ft Ir ◽

Vibrational Studies ◽

Ft Raman

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Molecular geometry and vibrational studies of 3,5-diamino-1,2,4-triazole using quantum chemical calculations and FT-IR and FT-Raman spectroscopies

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.10.019 ◽

2011 ◽

Vol 78 (1) ◽

pp. 347-353 ◽

Cited By ~ 18

Author(s):

L. Guennoun ◽

J. El jastimi ◽

F. Guédira ◽

K. Marakchi ◽

O.K. Kabbaj ◽

...

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Molecular Geometry ◽

Ft Ir ◽

Vibrational Studies ◽

Ft Raman

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Spectroscopic (FT-IR, FT-Raman, NMR and UV–Visible) and quantum chemical studies of molecular geometry, Frontier molecular orbital, NLO, NBO and thermodynamic properties of salicylic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.174 ◽

2014 ◽

Vol 132 ◽

pp. 130-141 ◽

Cited By ~ 21

Author(s):

S. Suresh ◽

S. Gunasekaran ◽

S. Srinivasan

Keyword(s):

Salicylic Acid ◽

Thermodynamic Properties ◽

Quantum Chemical ◽

Molecular Geometry ◽

Frontier Molecular Orbital ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Ft Ir ◽

Uv Visible ◽

Ft Raman

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Spectroscopic (FT-IR, FT-Raman, and UV–visible) and quantum chemical studies on molecular geometry, Frontier molecular orbitals, NBO, NLO and thermodynamic properties of 1-acetylindole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.043 ◽

2014 ◽

Vol 133 ◽

pp. 626-638 ◽

Cited By ~ 9

Author(s):

Vikas K. Shukla ◽

Ebtehal S. Al-Abdullah ◽

Ali A. El-Emam ◽

Alok K. Sachan ◽

Shilendra K. Pathak ◽

...

Keyword(s):

Thermodynamic Properties ◽

Quantum Chemical ◽

Molecular Geometry ◽

Molecular Orbitals ◽

Frontier Molecular Orbitals ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Ft Ir ◽

Uv Visible ◽

Ft Raman

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NON-COVALENT INTERACTIONS AND INTERNAL DYNAMICS IN PYRIDINE-AMMONIA: A COMBINED QUANTUM-CHEMICAL AND MICROWAVE SPECTROSCOPY STUDY

Proceedings of the 72nd International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2017.rh08 ◽

2017 ◽

Author(s):

Cristina Puzzarini ◽

Walther Caminati ◽

Vincenzo Barone ◽

Fanny Vazart ◽

Nicola Tasinato ◽

...

Keyword(s):

Quantum Chemical ◽

Microwave Spectroscopy ◽

Spectroscopy Study ◽

Internal Dynamics ◽

Non Covalent Interactions ◽

Covalent Interactions

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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

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Theoretical (DFT) and experimental (FT-IR & FT Raman) approach to investigate the molecular geometry and vibrational properties of 2,5- and 2,6-dihydroxytoluenes

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130617 ◽

2021 ◽

pp. 130617

Author(s):

P. Venkata Ramana Rao ◽

K. Srishailam ◽

B. Venkatram Reddy ◽

G. Ramana Rao

Keyword(s):

Molecular Geometry ◽

Vibrational Properties ◽

Ft Ir ◽

Ft Raman

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Synthesis, crystal structure analysis, spectral (NMR, FT-IR, FT-Raman and UV–Vis) investigations, molecular docking studies, antimicrobial studies and quantum chemical calculations of a novel 4-chloro-8-methoxyquinoline-2(1H)-one: An effective antimicrobial agent and an inhibition of DNA gyrase and lanosterol-14α-demethylase enzymes

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.11.035 ◽

2017 ◽

Vol 1131 ◽

pp. 51-72 ◽

Cited By ~ 10

Author(s):

S. Murugavel ◽

S. Sundramoorthy ◽

D. Lakshmanan ◽

R. Subashini ◽

P. Pavan Kumar

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Antimicrobial Agent ◽

Quantum Chemical ◽

Dna Gyrase ◽

Docking Studies ◽

Crystal Structure Analysis ◽

Antimicrobial Studies ◽

Ft Ir ◽

Ft Raman

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Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and Molecular docking study

Heliyon ◽

10.1016/j.heliyon.2021.e08204 ◽

2021 ◽

pp. e08204

Author(s):

Mouna Medimagh ◽

Noureddine Issaoui ◽

Sofian Gatfaoui ◽

Silvia Antonia Brandán ◽

Omar Al-Dossary ◽

...

Keyword(s):

Molecular Docking ◽

Ir Spectrum ◽

Docking Study ◽

Molecular Docking Study ◽

Ft Ir ◽

Non Covalent Interactions ◽

Covalent Interactions

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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 ◽

Quantum Chemical Calculations ◽

Structure Analysis ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

Ft Ir ◽

Molecular Structure Analysis ◽

Ft Raman

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