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Review: An experimental (synthesis, NMR and crystallography) and theoretical study of three biologically active diazoles
Department of Chemistry, Vivekananda College, Puttur, India.
Department of Chemistry, Mangalagangotri, Mangalore University, Konaje, India.
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering. Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Sustainable Process Engineering. NMR Research Group, Faculty of Science, University of Oulu, Oulu, Finland.ORCID iD: 0000-0001-9577-6845
Department of Chemistry, Mangalagangotri, Mangalore University, Konaje, India.
2018 (English)In: Concept, property and application of micro/nanostructured materials / [ed] Li,J. & Du, S., Nova Science Publishers, Inc., 2018, p. 213-232Chapter in book (Refereed)
Abstract [en]

The current chapter overview to explain the synthesis of three important class of diazoles namely, pyrazoles, hydroxypyrazolines, and imidazoles followed by elucidation of structure by single-crystal X-ray crystallography, liquid state 1H and density functional theory (DFT) calculations. Our principal interest is focused on the relationship between molecular and/or crystal structure of the synthesized compounds and their efficacy as pharmaceutical drug molecules. Furthermore, they play a significant role as crucial synthetic intermediates. The synthesized molecules were tested for their biological activities like anticancer, antimicrobial, anti-inflammatory, analgesic and antioxidant agents. Strong intermolecular interactions mediated by hydrogen bonding C-H·O or p-p stacking has been observed in X-ray structures most of the molecules. DFT calculations of the NMR chemical shifts for the unambiguous structural assignments of the molecules were performed. Overall, a multidimensional approach has been used for rational design, synthesis and structural characterization of these biologically important molecules. The main goal of this chapter is to review our recent progress in this field. 

Place, publisher, year, edition, pages
Nova Science Publishers, Inc., 2018. p. 213-232
Keywords [en]
Crystal structure, DFT, Diazoles, FT-IR, NMR
National Category
Physical Chemistry
Research subject
Chemistry of Interfaces
Identifiers
URN: urn:nbn:se:ltu:diva-72814Scopus ID: 2-s2.0-85058557799OAI: oai:DiVA.org:ltu-72814DiVA, id: diva2:1286649
Available from: 2019-02-07 Created: 2019-02-07 Last updated: 2019-02-07Bibliographically approved

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Gowda, Vasantha

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