Synthesis, covalency parameters, energy calculations and crystal features of acylpyrazolone derived pentavalent Uranyl complex along with DFT and Hirshfeld analysis

Travadi, Maitrey; Jadeja, R.N.; Butcher, Ray J.

doi:10.1016/j.poly.2022.115956

Cited by 11 publications

(9 citation statements)

References 43 publications

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“…The Crystal Explorer 17.5 program was used to conduct a Hirshfeld surface study to illustrate the various interactions in a crystal structure [34,36,50,51] . The NdL 1 crystal is used to create HS, which is subsequently mapped by applying the d norm , corresponding to the exterior and interior distances (d e and d i ).…”

Section: Resultsmentioning

confidence: 99%

“…Similar techniques, software, or equipment were employed to assess the data of synthesised compounds obtained through FTIR, TG‐DTA, UV‐Vis and single crystal X‐ray data as reported previously by us [34–36] . Solid‐state emission spectra were recorded using a Jasco FP‐6300 spectrofluorometer.…”

Section: Methodsmentioning

confidence: 99%

“…Similar techniques, software, or equipment were employed to assess the data of synthesised compounds obtained through FTIR, TG-DTA, UV-Vis and single crystal X-ray data as reported previously by us. [34][35][36] Solid-state emission spectra were recorded using a Jasco FP-6300 spectrofluorometer. Powder XRD measurements were done on SmartLab SE (3 kW) model of Rigaku, Japan using SmartLab Studio II software and a CuÀ Kα (0.154 nm) source with D/ teX Ultra 250 1D detector was used.…”

Section: Physical Measurements and Characterization Techniquesmentioning

confidence: 99%

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Structural Features, Emission Analysis, and Covalency Comparison of Neodymium Acylpyrazolone Complexes using Oscillator Strengths, Covalency and Judd‐Ofelt Parameters**

Travadi,

Jadeja,

Butcher

2023

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Three distorted square antiprismatic eight coordinated neodymium acylpyrazolone complexes were synthesized having the compositions [Nd(L1)3(H2O)(EtOH)] (NdL1), [Nd(L2)3(H2O)(EtOH)] (NdL2), and [Nd(L3)3(H2O)(EtOH)] (NdL3). The structure of all three complexes was examined using ESI‐mass, FT‐IR, and thermogravimetric methods. According to the single crystal analysis of NdL1, the complex was found eight‐coordinated (NdO8) with a distorted square antiprismatic geometry. A powder XRD pattern confirmed a similar structural arrangement of the other two complexes. In electronic absorption spectra, the transition 4G5/2←4I9/2, which is close to the centre of the visible spectrum (~17,500 cm−1), exhibits hypersensitivity, which stands out in stark contrast to the behaviour of many other typically weak and reliably unchanging, typical 4f–4f transitions. Through a comparative analysis of calculated oscillator strength, Judd‐Ofelt parameters, root mean square deviation, radiative lifetime and covalency parameters in various solvents, hypersensitivity, symmetry characteristics, and covalency have been thoroughly investigated. The promotion of 4f–4f electric‐dipole intensity has been found to be particularly successful with ethanol, pyridine, DMF, and DMSO. Utilizing Judd‐Ofelt Ω4 values and Hirshfeld analysis, long‐range secondary π⋅⋅⋅π stacking or H‐bonding interactions were investigated. The intensity of emission spectra, quantum yield, stokes shift, and antenna effect energy diagram was examined using solid‐state emission spectra.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Physical Measurements and Characterization Techniquesmentioning

confidence: 99%

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Structural Features, Emission Analysis, and Covalency Comparison of Neodymium Acylpyrazolone Complexes using Oscillator Strengths, Covalency and Judd‐Ofelt Parameters**

Travadi,

Jadeja,

Butcher

2023

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“…23 The preparation of the three uranium complexes I, II, and III was carried out following a process similar to that described in our most recent paper. 25 2. 2.3.…”

Section: Synthesis Of Uraniummentioning

confidence: 99%

“…Three ligands, PCBPMP, PCBMCPMP, and PCBPTMP, were prepared following the method reported in a previous study . The preparation of the three uranium complexes I, II, and III was carried out following a process similar to that described in our most recent paper …”

Section: Experimental Sectionmentioning

confidence: 99%

Synthesis, Covalency Sequence, and Crystal Features of Pentagonal Uranyl Acylpyrazolone Complexes along with DFT Calculation and Hirshfeld Analysis

2022

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Three uranyl acylpyrazolone complexes [UO 2 (PCBPMP) 2 (CH 3 CH 2 OH)] (complex I), [UO 2 (PCBMCPMP) 2 (CH 3 CH 2 OH)] (complex II), and [UO 2 (PCBPTMP) 2 (CH 3 CH 2 OH)] (complex III) were synthesized from σ-donating acypyrazolone ligands to analyze their sequence of covalent characteristics, reactivity, and redox properties (PCBPMP: p -chlorobenzoyl 1-phenyl 3-methyl 5-pyrazolone; PCBMCPMP: p -chlorobenzoyl 1-( m -chlorophenyl) 3-methyl 5-pyrazolone; PCBPTMP: p -chlorobenzoyl 1-( p -tolyl) 3-methyl 5-pyrazolone). An examination of the structure, pentagonal bipyramidal geometry, and composition of these complexes was conducted mainly through their single-crystal X-ray diffraction (XRD) data, 1 H nuclear magnetic resonance (NMR) δ-values, plots of thermogravimetric-differential thermal analysis (TG-DTA), significant Fourier transform infrared (FTIR) vibrations, gravimetric estimation, and molar conductivity values. The covalency order was found to be complex II > III > I, which mainly depends on values of stretching frequencies, average bond lengths of axial uranyl bonds, values of average bond lengths on the pentagonal equatorial plane, solvent coordination on the fifth site of a pentagonal plane, and the type of aryl group on the nitrogen of the pyrazolone ring. This was confirmed by FTIR spectroscopy and single-crystal spectral characterization. To verify experimental results by comparison with theoretical results, density functional theory (DFT) calculations were carried out, which further gives evidence for the covalency order through theoretical frequencies and the gap of highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) energies. Theoretical bond properties were also examined by the identification of global index parameters. Intermolecular noncovalent surface interactions were studied by the Hirshfeld surface analysis. The irreversible redox behavior of uranyl species was identified through electrochemical cyclic voltammetry-differential pulse voltammetry (CV-DPV) plot analysis.

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Solvent Free, Selective Oxidation of Styrene Catalyzed by Cobalt Acylpyrazolone Supported onto Neutral Alumina: Synthesis and Spectral Characterization

Vala,

Puranik,

Jadeja

et al. 2024

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The present work describes the synthesis of the Cobalt acylpyrazolone complex supported over neutral alumina and its use as a heterogeneous catalyst for selective oxidation of styrene. The catalyst mentioned here was characterized by various physicochemical techniques such as FT‐IR, TGA, CV, SCXRD, PXRD and BET. This heterogeneous catalyst has successfully been used to oxidize styrene to benzaldehyde in a solvent‐free condition with good conversion (87 %) and high selectivity (90 %) using H2O2 and TBHP as oxidants. The effects of the reaction parameters (catalyst concentration, reaction duration, and temperature) have also been investigated. The existing complex was discovered to be recyclable and sustainable with no change in conversion or selectivity for benzaldehyde. FT‐IR spectra of the regenerated catalyst indicated that the catalyst was undegraded and stable after the reaction. The novel feature of the current work reported in this paper is the selective oxidation of styrene without the need for solvents under mild conditions. Single Crystal Analysis.

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Synthesis, covalency parameters, energy calculations and crystal features of acylpyrazolone derived pentavalent Uranyl complex along with DFT and Hirshfeld analysis

Cited by 11 publications

References 43 publications

Structural Features, Emission Analysis, and Covalency Comparison of Neodymium Acylpyrazolone Complexes using Oscillator Strengths, Covalency and Judd‐Ofelt Parameters**

Structural Features, Emission Analysis, and Covalency Comparison of Neodymium Acylpyrazolone Complexes using Oscillator Strengths, Covalency and Judd‐Ofelt Parameters**

Synthesis, Covalency Sequence, and Crystal Features of Pentagonal Uranyl Acylpyrazolone Complexes along with DFT Calculation and Hirshfeld Analysis

Solvent Free, Selective Oxidation of Styrene Catalyzed by Cobalt Acylpyrazolone Supported onto Neutral Alumina: Synthesis and Spectral Characterization

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