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Molecular structure and hydrogen bond interactions of a paracetamol-4,4′-bipyridine cocrystal studied using a vibrational spectroscopic and quantum chemical approach
Physics Department, University of Lucknow, Lucknow, India.
Physics Department, University of Lucknow, Lucknow, India.
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering.ORCID iD: 0000-0001-7469-4197
Physics Department, University of Lucknow, Lucknow, India.
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2018 (English)In: CrystEngComm, ISSN 1466-8033, E-ISSN 1466-8033, Vol. 20, no 2, p. 213-222Article in journal (Refereed) Published
Abstract [en]

The purpose of the current study is to perform the structural and spectroscopic characterization of paracetamol-4,4′-bipyridine (PRA-BPY) cocrystal using infrared, Raman spectroscopy and density functional theory (DFT) calculations. To reveal the interactions between PRA and BPY, two models (monomer and dimer + PRA) of a cocrystal are designed and optimized using DFT with a 6-311G (d, p) basis set. An atoms in molecule study shows that the non-covalent interactions in particular hydrogen bonds involved in forming the cocrystal are moderate in nature. Natural bond orbital analysis of the second order perturbation theory of the Fock matrix suggests that interactions LP (1) N13 → π∗(C15-O16) and LP (1) N56 → σ∗(N13-H14) are responsible for the stabilization of the molecule. 

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2018. Vol. 20, no 2, p. 213-222
National Category
Physical Chemistry Other Health Sciences
Research subject
Chemistry of Interfaces; Health Science
Identifiers
URN: urn:nbn:se:ltu:diva-67324DOI: 10.1039/c7ce01505dISI: 000419159700010Scopus ID: 2-s2.0-85040181512OAI: oai:DiVA.org:ltu-67324DiVA, id: diva2:1175891
Note

Validerad;2018;Nivå 2;2018-01-18 (svasva)

Available from: 2018-01-19 Created: 2018-01-19 Last updated: 2018-01-23Bibliographically approved

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