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Talwelkarshimpi, MayuraORCID iD iconorcid.org/0000-0002-3249-5832
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Publications (5 of 5) Show all publications
Talwelkarshimpi, M., Öberg, S., Giri, L. & Pedireddi, V. R. (2017). Some hydrated molecular complexes of 4-cyanophenylboronic acid: Significance of water in the structure stabilization by theoretical investigation. Crystal Growth & Design, 17(12), 6247-6254
Open this publication in new window or tab >>Some hydrated molecular complexes of 4-cyanophenylboronic acid: Significance of water in the structure stabilization by theoretical investigation
2017 (English)In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 17, no 12, p. 6247-6254Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2017
National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-66157 (URN)10.1021/acs.cgd.7b00798 (DOI)000417669900013 ()
Note

Validerad;2017;Nivå 2;2017-12-06 (rokbeg)

Available from: 2017-10-17 Created: 2017-10-17 Last updated: 2018-01-11Bibliographically approved
TalwelkarShimpi, M., Öberg, S., Giri, L. & Pedireddi, V. R. (2017). Some Hydrated Molecular Complexes of 4-Cyanophenylboronic acid: Significanceof Water in the Structure Stabilization by Theoretical Investigations. In: : . Paper presented at 17th International Conference on Density-Functional Theory and its Applications, Tällberg, Sweden, 21-25 August 2017.
Open this publication in new window or tab >>Some Hydrated Molecular Complexes of 4-Cyanophenylboronic acid: Significanceof Water in the Structure Stabilization by Theoretical Investigations
2017 (English)Conference paper, Poster (with or without abstract) (Other academic)
National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-66273 (URN)
Conference
17th International Conference on Density-Functional Theory and its Applications, Tällberg, Sweden, 21-25 August 2017
Projects
223110
Available from: 2017-10-26 Created: 2017-10-26 Last updated: 2017-11-24Bibliographically approved
Talwelkarshimpi, M., Öberg, S., Giri, L. & Pedireddi, V. (2016). Experimental and theoretical studies of molecular complexes of theophylline with some phenylboronic acids (ed.). Paper presented at . RSC Advances, 6(49), 43060-43068
Open this publication in new window or tab >>Experimental and theoretical studies of molecular complexes of theophylline with some phenylboronic acids
2016 (English)In: RSC Advances, ISSN 2046-2069, E-ISSN 2046-2069, Vol. 6, no 49, p. 43060-43068Article in journal (Refereed) 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

National Category
Other Physics Topics
Research subject
Tillämpad fysik
Identifiers
urn:nbn:se:ltu:diva-8178 (URN)10.1039/c6ra04100k (DOI)000375611100036 ()2-s2.0-84968750712 (Scopus ID)6a596859-c9f6-41fc-b331-f5a5542175dc (Local ID)6a596859-c9f6-41fc-b331-f5a5542175dc (Archive number)6a596859-c9f6-41fc-b331-f5a5542175dc (OAI)
Note
Validerad; 2016; Nivå 2; 20160519 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved
Talwelkarshimpi, M. & Pedireddi, V. (2010). –B(OH)2 versus –OH in supramolecular synthesis: molecular complexes of 4-hydroxyphenylboronic acid with aza-donor compounds. Tetrahedron Letters, 51(52), 6901-6905
Open this publication in new window or tab >>–B(OH)2 versus –OH in supramolecular synthesis: molecular complexes of 4-hydroxyphenylboronic acid with aza-donor compounds
2010 (English)In: Tetrahedron Letters, ISSN 0040-4039, E-ISSN 1359-8562, Vol. 51, no 52, p. 6901-6905Article in journal (Refereed) Published
Abstract [en]

–B(OH)2 moiety forms interactions with aza-donor compounds as much as –OH does, as derived from the supramolecular assemblies of 4-hydroxyphenylboronic acid with aza-donor compounds demonstrating for the first time, a comparative study of –B(OH)2 versus –OH.

National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-61847 (URN)10.1016/j.tetlet.2010.10.126 (DOI)
Available from: 2017-02-07 Created: 2017-02-07 Last updated: 2017-11-29Bibliographically approved
Arora, K. K., Talwelkarshimpi, M. & Pedireddi, V. (2009). Supramolecular synthesis of some molecular adducts of 4,4′-bipyridine N,N′-dioxide. New Journal of Chemistry, 33(1), 57-63
Open this publication in new window or tab >>Supramolecular synthesis of some molecular adducts of 4,4′-bipyridine N,N′-dioxide
2009 (English)In: New Journal of Chemistry, ISSN 1144-0546, E-ISSN 1369-9261, Vol. 33, no 1, p. 57-63Article in journal (Refereed) Published
Abstract [en]

Molecular adducts (1a–1e) of 4,4′-bipyridine N,N′-dioxide, 1, respectively with cyanuric acid, trithiocyanuric acid, 1,3,5-trihydroxybenzene (phloroglucinol), 1,3-dihydroxybenzene (resorcinol) and 1,2,4,5-benzenetetracarboxylic acid have been reported. The major interactions observed in the structures 1a–1e are N–H⋯O, N–H⋯S, O–H⋯O and C–H⋯O, in the form of homomeric and heteromeric patterns of the constituents, either as a single or cyclic hydrogen-bonded motifs. While in the adduct 1a, both homomeric and heteromeric units of both the constituents were observed, no heteromeric interactions were observed in 1b and 1c. In addition, in 1b, homomeric aggregation of molecules of 1 occurred in association with water molecules. However, while heteromeric interactions prevail between the constituents in 1d and 1e, only one of the co-crystallizing species gave homomeric interactions (4,4′-bipyridine N,N′-dioxide in 1d; 1,2,4,5-benzenetetracarboxylic acid in 1e). Further, in either type of the patterns, the cyclic motifs are formed as a pair-wise hydrogen bonds comprising of strong and weak hydrogen bonds (N–H⋯O/C–H⋯O or O–H⋯O/C–H⋯O). In three-dimensions, the ensembles of molecules yield planar sheets, ladders and pseudorotaxane type assemblies

National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-61848 (URN)10.1039/B807853J (DOI)
Available from: 2017-02-07 Created: 2017-02-07 Last updated: 2017-11-29Bibliographically approved
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ORCID iD: ORCID iD iconorcid.org/0000-0002-3249-5832

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