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Title: Trinuclear cis-dioxidomolybdenum(VI) complexes of compartmental C3 symmetric ligands: Synthesis, characterization, DFT study and catalytic application for hydropyridines (Hps) via the Hantzsch reaction
Authors: Maurya, Mannar Ram
Tomar R.
Gupta, Puneet
Avecilla F.
Published in: Polyhedron
Abstract: Trinuclear cis-dioxidomolybdenum(VI) complexes of the type [{MoVIO2(MeOH)}3L1-7] (1–7) have been synthesized using tris(H2ONO) donor ligands [H6L1-7 (I–VII)] assembled from benzene-1,3,5-tricarbohydrazide (bthz) and the corresponding salicylaldehyde (sal). All the ligands and the complexes were characterized by numerous techniques, such as FT-IR, UV–visible, NMR (1H and 13C) spectroscopy, electrochemical study, elemental analysis, thermogravimetric study and single crystal X-ray diffraction of the ligand III and complexes 1 and 5. In the presence of H2O2 as an oxidant, these complexes show excellent catalytic potential towards the one-pot three-components [ethyl acetoacetate, benzaldehyde (or its derivatives) and ammonium acetate] dynamic covalent assembly in the Hantzsch reaction. Under solvent free conditions, as high as 98% conversion along with 100% selectivity towards diethyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (1,4-DHP) has been achieved in 1 h. Although solvents do not improve the conversion, they do influence the selectivity of the products. With the elapse of time, the conversion of dihydropyridine to the diethyl 2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate derivative occurs and completes in ca. 10 h with a distinct color change, showing the importance of the catalysts. Efforts have been made to provide suitable reaction pathways for the catalytic reaction based on spectroscopic and density functional theory studies. © 2020 Elsevier Ltd
Citation: Polyhedron, 186
Issue Date: 2020
Publisher: Elsevier Ltd
Keywords: DFT studies
Dioxidomolybdenum(VI) complexes
Hantzsch reaction
Homogeneous catalysis
Structure elucidation
ISSN: 2775387
Author Scopus IDs: 7005255411
Author Affiliations: Maurya, M.R., Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee, 247667, India
Tomar, R., Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee, 247667, India
Gupta, P., Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee, 247667, India
Avecilla, F., Grupo Xenomar, Centro de Investigacións Científicas Avanzadas (CICA), Departamento de Química, Facultade de Ciencias, Universidade da Coruña, Campus de A Coruña, A Coruña, 15071, Spain
Funding Details: MRM thanks the Science and Engineering Research Board (SERB), Government of India, New Delhi, for financial support of the work (grant number CRG/2018/000182). PG acknowledges the Faculty Initiation Grant (FIG?100810) and computational facilities provided by IIT Roorkee. RT is thankful to the Indian Institute of Technology (IIT) Roorkee, India, for the Institute fellowship. Science and Engineering Research Board, SERB: CRG/2018/000182, FIG–100810; Indian Institute of Technology Roorkee, IITR; Indian Institute of Technology Delhi, IIITD; Indian Institute of Technology Mandi, IIT
Corresponding Author: Maurya, M.R.; Department of Chemistry, India; email:
Appears in Collections:Journal Publications [CY]

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