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Some hydrated molecular complexes of 4-cyanophenylboronic acid: Significance of water in the structure stabilization by theoretical investigation
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Materialvetenskap.ORCID-id: 0000-0002-3249-5832
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Materialvetenskap.ORCID-id: 0000-0002-0292-1159
Solid State & Supramolecular Structural Chemistry Laboratory, School of Basic Sciences, Indian Institute of Technology Bhubaneswar, Bhubaneswar.
Solid State & Supramolecular Structural Chemistry Laboratory, School of Basic Sciences, Indian Institute of Technology Bhubaneswar, Bhubaneswar.
2017 (Engelska)Ingår i: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 17, nr 12, s. 6247-6254Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Molecular complexes 1a – 1c, of 4-cyanophenylboronic acid, 1, with N-donor compounds, 4,4'-bipyridine (a), 1,2-bis(4-pyridyl)ethene (b) and melamine (c), respectively, have been prepared, in the form of single crystals, by slow solvent evaporation method. Three-dimensional structures of all the complexes have been determined by X-ray diffraction technique. All the complexes 1a – 1c were noted to be crystallized as hydrates. Variations in the patterns of intermolecular interactions amongst the complexes and also the geometrical features of 1 have been analysed comparing with the features found in the native structure of 1 by determining its crystal structure also. -B(OH)2 moiety in the native form of 1 and also in the molecular complexes, 1a – 1c, adopts syn - anti conformation. Further, calculations were performed, using DFT-D3 method, to rationalize the propensity of formation of hydrate structures and to deliberate the observed structural features with respect to the strength of the intermolecular interactions, for instance, hydrogen bonds.

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American Chemical Society (ACS), 2017. Vol. 17, nr 12, s. 6247-6254
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URN: urn:nbn:se:ltu:diva-66157DOI: 10.1021/acs.cgd.7b00798ISI: 000417669900013OAI: oai:DiVA.org:ltu-66157DiVA, id: diva2:1149770
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Validerad;2017;Nivå 2;2017-12-06 (rokbeg)

Tillgänglig från: 2017-10-17 Skapad: 2017-10-17 Senast uppdaterad: 2018-01-11Bibliografiskt granskad

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Talwelkarshimpi, MayuraÖberg, Sven

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