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Experimental and theoretical studies of molecular complexes of theophylline with some phenylboronic acids
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Materialvetenskap.
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Materialvetenskap.ORCID-id: 0000-0002-0292-1159
Solid State and Supramolecular Structural Chemistry Laboratory, School of Basic Sciences, Indian Institute of Technology Bhubaneswar.
Solid State and Supramolecular Structural Chemistry Laboratory, School of Basic Sciences, Indian Institute of Technology Bhubaneswar, School of Basic Sciences, Indian Institute of Technology Bhubaneswar.
2016 (Engelska)Ingår i: RSC Advances, ISSN 2046-2069, E-ISSN 2046-2069, Vol. 6, nr 49, s. 43060-43068Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Molecular complexes of the active pharmaceutical ingredient (API) theophylline, 1 with 4-halophenylboronic acids [4-chlorophenylboronic acid (a), 4-bromophenylboronic acid (b), 4-iodophenylboronic acid (c)], 4-hydroxyphenylboronic acid (d) and 1,4-phenylene-bis-boronic acid (e) have been reported. The complexes were characterized and analysed using the intensity data obtained by X-ray diffraction techniques. All the halo substituted boronic acid complexes are found to be isostructural (1.a, 1.b and 1.c) irrespective of the variations in size and electronegativity of halogen atoms while complexes with non-halogenated boronic acids, 1.d and 1.e, show distinctly different features between themselves as well as with that of 1.a–c, both in two and three-dimensional arrangements. Complexes 1.a–c are noted to be crystallized in the form of sheet structures, which are stacked in three dimensional arrangements, while channels and square grid networks are observed in 1.d and 1.e, respectively. Further the homomeric and heteromeric interactions which occur in the complexes have been analysed by a DFT-D3 method

Ort, förlag, år, upplaga, sidor
2016. Vol. 6, nr 49, s. 43060-43068
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URN: urn:nbn:se:ltu:diva-8178DOI: 10.1039/c6ra04100kISI: 000375611100036Scopus ID: 2-s2.0-84968750712Lokalt ID: 6a596859-c9f6-41fc-b331-f5a5542175dcOAI: oai:DiVA.org:ltu-8178DiVA, id: diva2:981069
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Validerad; 2016; Nivå 2; 20160519 (andbra)Tillgänglig från: 2016-09-29 Skapad: 2016-09-29 Senast uppdaterad: 2018-07-10Bibliografiskt granskad

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