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Molecular structure...
Molecular structure, spectroscopic signature and reactivity analyses of paracetamol hydrochloride monohydrate salt using density functional theory calculations
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- Srivastava, Karnica (author)
- Physics Department, University of Lucknow, Lucknow, India
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- Shukla, Anuradha (author)
- Physics Department, University of Lucknow, Lucknow, India
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- Karthick, T. (author)
- Physics Department, University of Lucknow, Lucknow, India;Institute of Organic Chemistry and Biochemistry, Academy of Sciences, Prague, Czech Republic
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- Velaga, Sitaram (author)
- Luleå tekniska universitet,Medicinsk vetenskap
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- Tandon, Poonam (author)
- Physics Department, University of Lucknow, Lucknow, India
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- Sinha, Kirti (author)
- Physics Department, University of Lucknow, Lucknow, India
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- Shimpi, Manishkumar R. (author)
- Luleå tekniska universitet,Kemiteknik
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(creator_code:org_t)
- Royal Society of Medicine Press, 2019
- 2019
- English.
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In: CrystEngComm. - : Royal Society of Medicine Press. - 1466-8033. ; 21:5, s. 857-865
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- The aim of this study was to understand the role of the intermolecular hydrogen bond interactions present in paracetamol hydrochloride monohydrated salt. Paracetamol hydrochloride monohydrate salt (PRA-HCl) and paracetamol (form I) were investigated via vibrational (FT-IR and FT-Raman) spectroscopy and density functional theory (DFT) to gain insight into the hydrogen bond patterns present in these crystalline materials. Two different density functionals, wB97X-D and M062X, were used for the comparison of the results. The geometrical parameters of PRA-HCl and form I obtained using these functional were compared with the crystallographic data, which proved the existence of intra-molecular and intermolecular hydrogen bonds. The C10O2 group of form I forms an intramolecular hydrogen bond, while the O1–H18 group of PRA-HCl forms an intermolecular hydrogen bond with a chloride ion (Cl−), resulting in the elongation of the bond length and shift to a lower wavenumber for the O1–H18 group. To examine the potency of hydrogen bonding, quantum theory of atoms in molecules (QTAIM) calculations were performed and the results suggested that O1–H18⋯Cl22 is a strong intermolecular hydrogen bond. The chemical reactivity parameters reveal that the PRA-HCl and PRA-OXA cocrystals are more reactive and softer (low HOMO–LUMO energy gap) in comparison to paracetamol (form I).
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- MEDICIN OCH HÄLSOVETENSKAP -- Hälsovetenskap -- Annan hälsovetenskap (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Health Sciences -- Other Health Sciences (hsv//eng)
Keyword
- Chemistry of Interfaces
- Gränsytors kemi
- Health Science
- Hälsovetenskap
Publication and Content Type
- ref (subject category)
- art (subject category)
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