Molecular structure and hydrogen bond interactions of a paracetamol–4,4′-bipyridine cocrystal studied using a vibrational spectroscopic and quantum chemical approach

Karnica Srivastava; Eram Khan; Manishkumar R. Shimpi; Poonam Tandon; Kirti Sinha; Sitaram P. Velaga

doi:10.1039/c7ce01505d

Molecular structure and hydrogen bond interactions of a paracetamol–4,4′-bipyridine cocrystal studied using a vibrational spectroscopic and quantum chemical approach

CrystEngComm ◽

10.1039/c7ce01505d ◽

2018 ◽

Vol 20 (2) ◽

pp. 213-222 ◽

Cited By ~ 5

Author(s):

Karnica Srivastava ◽

Eram Khan ◽

Manishkumar R. Shimpi ◽

Poonam Tandon ◽

Kirti Sinha ◽

...

Keyword(s):

Molecular Structure ◽

Hydrogen Bond ◽

Quantum Chemical ◽

Hydrogen Bond Interactions ◽

Chemical Approach ◽

Quantum Chemical Approach

Paracetamol–4,4′-bipyridine cocrystal studied using vibrational spectroscopic and quantum chemical approach.

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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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Studies of molecular structure, hydrogen bonding and chemical activity of a nitrofurantoin-l-proline cocrystal: a combined spectroscopic and quantum chemical approach

RSC Advances ◽

10.1039/c6ra13035f ◽

2016 ◽

Vol 6 (78) ◽

pp. 74135-74154 ◽

Cited By ~ 19

Author(s):

Jaya Pandey ◽

Preeti Prajapati ◽

Manishkumar R. Shimpi ◽

Poonam Tandon ◽

Sitaram P. Velaga ◽

...

Keyword(s):

Molecular Structure ◽

Crystal Structure ◽

Hydrogen Bonding ◽

Quantum Chemical ◽

Chemical Activity ◽

Chemical Approach ◽

Quantum Chemical Approach

Nitrofurantoin (NTF) as an API and l-proline (LP) as a co-former being used as components to form a model of cocrystal NTF-LP to predict its crystal structure.

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Quantum Chemical Approach to the Relationship Between Molecular Structure and Serotonin Receptor Binding Affinity

Journal of Pharmaceutical Sciences ◽

10.1002/jps.2600731216 ◽

1984 ◽

Vol 73 (12) ◽

pp. 1725-1728 ◽

Cited By ~ 9

Author(s):

J.S. Gómez-jeria ◽

D.R. Morales-Lagos

Keyword(s):

Molecular Structure ◽

Binding Affinity ◽

Receptor Binding ◽

Quantum Chemical ◽

Serotonin Receptor ◽

Receptor Binding Affinity ◽

Chemical Approach ◽

Serotonin Receptor Binding ◽

Quantum Chemical Approach ◽

The Relationship

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Molecular structure and vibrational spectroscopic analysis of an antiplatelet drug; clopidogrel hydrogen sulphate (form 2) – A combined experimental and quantum chemical approach

Journal of Molecular Structure ◽

10.1016/j.molstruc.2009.11.016 ◽

2010 ◽

Vol 964 (1-3) ◽

pp. 88-96 ◽

Cited By ~ 16

Author(s):

Anubha Srivastava ◽

Soni Mishra ◽

Poonam Tandon ◽

Sarasvatkumar Patel ◽

A.P. Ayala ◽

...

Keyword(s):

Molecular Structure ◽

Quantum Chemical ◽

Spectroscopic Analysis ◽

Antiplatelet Drug ◽

Chemical Approach ◽

Quantum Chemical Approach ◽

Hydrogen Sulphate

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Study on molecular structure and vibrational spectra of 5,7-dimethoxycoumarin using DFT: A combined experimental and quantum chemical approach

Optics and Spectroscopy ◽

10.1134/s0030400x14070108 ◽

2014 ◽

Vol 117 (2) ◽

pp. 240-249 ◽

Cited By ~ 2

Author(s):

E. Karakaş Sarıkaya ◽

Ö. Dereli

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Chemical Approach ◽

Quantum Chemical Approach

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Study on Molecular Structure and Vibrational Spectra of 5,7-Dimethoxycoumarin Using DFT: A Combined Experimental and Quantum Chemical Approach

Оптика и спектроскопия ◽

10.7868/s0030403414070101 ◽

2014 ◽

Vol 117 (2) ◽

pp. 252-260

Author(s):

E. Karaka ◽

@ Sar@kaya ◽

Ö. Dereli

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Chemical Approach ◽

Quantum Chemical Approach

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Molecular Dynamics and Quantum Chemical Approach for the Estimation of an Intramolecular Hydrogen Bond Strength in Okadaic Acid

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b03272 ◽

2018 ◽

Vol 122 (29) ◽

pp. 7233-7242

Author(s):

Toru Matsui ◽

Kanako Yamamoto ◽

Takehiro Fujita ◽

Kenji Morihashi

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Bond Strength ◽

Intramolecular Hydrogen Bond ◽

Okadaic Acid ◽

Quantum Chemical ◽

Hydrogen Bond Strength ◽

Chemical Approach ◽

Quantum Chemical Approach ◽

Intramolecular Hydrogen

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Molecular structure, Hirshfeld surface and density functional theoretical analysis of a NLO active chalcone derivative single crystal—A quantum chemical approach

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.129739 ◽

2021 ◽

Vol 1228 ◽

pp. 129739

Author(s):

C. Shruthi ◽

V. Ravindrachary ◽

B. Guruswamy ◽

D. Jagadeesh Prasad ◽

Janet Goveas ◽

...

Keyword(s):

Molecular Structure ◽

Theoretical Analysis ◽

Single Crystal ◽

Quantum Chemical ◽

Density Functional ◽

Hirshfeld Surface ◽

Chalcone Derivative ◽

Chemical Approach ◽

Quantum Chemical Approach

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Study on molecular structure and vibrational spectra of (triphenylphosphoranylidene) acetaldehyde using DFT: A combined experimental and quantum chemical approach

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.12.040 ◽

2012 ◽

Vol 1012 ◽

pp. 105-112 ◽

Cited By ~ 7

Author(s):

Ö. Dereli ◽

Y. Erdogdu ◽

M.T. Gulluoglu

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Chemical Approach ◽

Quantum Chemical Approach

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Study of molecular structure and hydrogen bond interactions in dipfluzine-benzoic acid (DIP-BEN) cocrystal using spectroscopic and quantum chemical method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2019.01.092 ◽

2019 ◽

Vol 216 ◽

pp. 7-14 ◽

Cited By ~ 5

Author(s):

Karnica Srivastava ◽

Poonam Tandon ◽

Kirti Sinha ◽

Anubha Srivastava ◽

Jing Wang

Keyword(s):

Molecular Structure ◽

Hydrogen Bond ◽

Benzoic Acid ◽

Quantum Chemical ◽

Chemical Method ◽

Quantum Chemical Method ◽

Hydrogen Bond Interactions

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