Structural effect on the central cavity of a pendent 12N3 macrocycle on bonding and photophysical properties of Eu3+ and Tb3+ complexes: Experimental and theoretical study

Rohini,; Baral, Minati; Kanungo, B. K.

doi:10.1016/j.molstruc.2019.02.032

Journal of Molecular Structure

2019

DOI: 10.1016/j.molstruc.2019.02.032

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Structural effect on the central cavity of a pendent 12N3 macrocycle on bonding and photophysical properties of Eu3+ and Tb3+ complexes: Experimental and theoretical study

Rohini Rohini

Minati Baral

B. K. Kanungo

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Cited by 5 publications

References 49 publications

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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

ChemistrySelect

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

Travadi,

Jadeja,

Butcher

2023

ChemistrySelect

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Computational and experimental studies on the effect of conformational flexibility on bonding and photophysics of a triaza-macrocycle tripod

Verma

Baral

Kanungo

2021

J Incl Phenom Macrocycl Chem

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Thermodynamics, optical properties, and coordination of lanthanoids with hydroxyquinolate functionalised receptor

Kumari,

Baral,

Kumar

et al. 2024

J Incl Phenom Macrocycl Chem

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Structural effect on the central cavity of a pendent 12N3 macrocycle on bonding and photophysical properties of Eu3+ and Tb3+ complexes: Experimental and theoretical study

Cited by 5 publications

References 49 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**

Computational and experimental studies on the effect of conformational flexibility on bonding and photophysics of a triaza-macrocycle tripod

Thermodynamics, optical properties, and coordination of lanthanoids with hydroxyquinolate functionalised receptor

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