Browsing by Author "Pandey, Nupur"

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    PublicationErratum
    Corrigendum to “Reinvestigation of the photophysics of 3-aminobenzoic acid in neat and mixed binary solvents” [Spectrochim. Acta A Mol. Biomol. Spectrosc. 247 (2021) 119100] (Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2021) 247, (S1386142520310799), (10.1016/j.saa.2020.119100))
    (Elsevier B.V., 2023) Husain, Shahid; Mehata, Mohan Singh; Pandey, Nupur; Mishra, Hirdyesh; Pant, Sanjay
    The author regrets the errors in the below sections and Tables in the published article. The author would like to apologize for any inconvenience caused. The corrections are highlighted in bold font in the Tables and text as follows: In Section 4.1. Table 1. Multiple linear regression fitting parameters of 3ABA using solvatochromic models in distinct solvents. [Table presented] • In the first line of column 2 (right column) on page no. 4, 49.63% should be replaced by 45.36%. In Section 4.2.2. • On page no. 7, 60% should be replaced by 60% (estimated at 317 nm and 0.5 mol fraction).• On page no. 7, 89.66% should be replaced by 89.66% (estimated at 427 nm and 0.5 mol fraction). In Section 4.2.3. • On page no. 7, 61.11% should be replaced by 61.11% (estimated at 316.5 nm and 0.5 mol fraction). Supplementary information Table S1. Steady-state spectral parameters of 3ABA along with solvatochromic solvent parameters. [Table presented] The values of [Formula presented] were taken from reference [3], α, β and π* from references [12,15,54] and SA, SB, SP and SDP from reference [18]. *SPP values were taken from references [55], J. Catalan, V Lopez, P. Perez, Liebigs Ann. (1995) 793–795 and J. Catalan, C. Dıaz, F. Garcia-Blanco, J. Org. Chem. 66 (2001) 5846–5852. © 2023 Elsevier B.V.
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    PublicationArticle
    Effect of solvents and polymers microenvironment on the photophysical behaviour of 2,6-dihydroxy-4-methylquinoline: Applications in photovoltaic technologies
    (Elsevier B.V., 2025) Joshi, Rakesh Chandra; Pandey, Nupur; Husain, Shahid; Kumar, Ranjan; Fatma, Nisha; Pant, Pankaj; Pant, Sanjay; Mishra, Hirdyesh
    Quinoline derivatives, including 2,6-dihydroxy-4-methylquinoline (26DH4MQ), are of growing interest due to their potential applications in medicine and optoelectronics. This study investigates the effect of solvent and polymer environments on the photophysical properties of 26DH4MQ, with a focus on its applicability in photovoltaic technologies. Fluorescence (FL) decay analysis, coupled with steady-state FL measurements in various solvents and polymers, confirmed that the FL decay time and spectral characteristics align with intramolecular charge transfer (ICT) behaviour. The Catalan Scale based on the multiple linear regression (MLR) method was employed to assess the impact of specific and non-specific interactions on this molecule's photophysical behaviour. The dipole moment of the excited state (ES) is found to be higher, which indicates increased polarization due to excited state ICT, causing possible changes in molecular geometry upon excitation. A good correlation appeared between experimental and electronic structure parameters obtained from DFT (density functional theory)/TD-DFT (its time extension) quantum chemical calculations, and the HOMO-LUMO energies were obtained and compared with values obtained by cyclic voltammetry. Using the values of HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital), we have estimated energy gap (ΔE), ionization potential (IP), electron affinity (EA), electronegativity (χ), chemical potential (μ), hardness (η), softness (σ), electrophilicity index (ω), electron-accepting power (ω+), and electron-donating power (ω-) of the 26DH4MQ were estimated. The electrophilic and nucleophilic sites were identified through molecular electrostatic potential (MEP) analysis, which plays a crucial role in photochemical reactions. The higher value of oscillator strength in THF solvent enhances the light harvesting efficiency (LHE), and the estimated value of power conversion efficiency (PCE) of the 26DH4MQ molecule is ∼ 40 %, making it a suitable material for enhancing solar cell efficiency. This study highlights the significant role of solvent/polymer environments on the photophysical and optoelectronic properties of 26DH4MQ, offering valuable insights for its development in advanced optoelectronic materials. © 2025
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    PublicationArticle
    Experimental, quantum chemical spectroscopic investigation, topological, molecular docking/dynamics and biological assessment studies of 2,6-Dihydroxy-4-methyl quinoline
    (Elsevier B.V., 2025) Joshi, Rakesh Chandra; Husain, Shahid; Pandey, Nupur; Fatma, Nisha; Bisen, Divya; Upadhyay, Ratnakar; Debnath, Abhijit; Pant, Sanjay; Mishra, Hirdyesh
    The present work is a comprehensive investigation of the spectral, electronic structure, bonding, and reactivity of the 2,6-dihydroxy-4-methylquinoline (26DH4MQ) molecule through a wide range of experimental and quantum chemical spectroscopic calculations techniques, along with its applications as nonlinear optical materials and biological assessments. The study utilized density functional theory (DFT) and time-dependent density functional theory (TD-DFT) with the B3LYP method and the 6-311G++(d,p) basis set to analyze the structural and molecular properties of 26DH4MQ. The findings from UV–Vis, FT-IR, and FT-NMR spectroscopy show a strong agreement between the experimentally obtained vibrational frequencies and chemical shifts and those predicted by computational methods. Local reactivity descriptors, such as the dual descriptor, Fukui functions, and the molecular electrostatic potential (MEP) map, were used to identify the reactive regions of the molecule. Additionally, natural bond orbital (NBO) analysis provided insights into the charge transfer characteristics of 26DH4MQ, which helps to stabilize the molecular system. The study also revealed notable nonlinear optical (NLO) properties, with polarizability (18.52 × 10–24e.s.u.) and first-order hyperpolarizability (2.26 × 10–30e.s.u.) values that surpass those of standard organic compounds, suggesting significant potential for optoelectronic applications. The biological evaluation of 26DH4MQ assessed its drug-likeness, toxicity, enzyme inhibition, and ADME (Absorption, Distribution, Metabolism, and Excretion) parameters, highlighting its pharmaceutical potential. Furthermore, molecular docking and dynamics studies illustrated the compound's interaction with proteins, indicating its potential role as an insulin inhibitor. © 2024 Elsevier B.V.
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    PublicationArticle
    Reinvestigation of the photophysics of 3-aminobenzoic acid in neat and mixed binary solvents
    (Elsevier B.V., 2021) Husain, Shahid; Mehata, Mohan Singh; Pandey, Nupur; Mishra, Hirdyesh; Pant, Sanjay
    The present study elucidates the reinvestigation of the photophysical behavior of 3-aminobenzoic acid (3ABA) in solvents of different polarities using the steady-state spectroscopic techniques. Kamlet-Taft and Catalan solvatochromic models have been used to analyze the solvatochromic changes in neat solvents. The hydrogen bond donating ability of the solvent was found to be the main parameter affecting the spectral behavior of 3ABA. The solvatochromic characteristics of 3ABA have also been examined in binary solvent mixtures viz. acetonitrile (ACN)-methanol (MeOH) and benzene (BEN)-MeOH using the concept of preferential solvation. The preferential solvation of 3ABA shows unusual behavior for BEN-MeOH binary mixture and described unnoticed sigmoidal behavior in the ground state and synergistic impact in the excited state. Besides, the 3ABA was studied theoretically by quantum chemical calculations using (HF) Hartree-Fock and (DFT/B3LYP) density functional theories and its electronic absorption bands have been assigned by time-dependent density functional theory (TD-DFT). The effect of solvents on 3ABA was considered using a IEF-PCM-TDDFT (integral equation formalism of the polarizable continuum model- TDDFT) method. Thus, the theoretical results were found to be closer to the experimental results. © 2020 Elsevier B.V.