Electron acceptor, excitation energies, oscillatory strength, spectroscopic and solvent effects on 5-amino-4,6-dichloro-2-(propylthio) pyrimidine - anticancer agent

Sumithra, M.; Sundaraganesan, N.; Rajesh, R.; Vetrivelan, V.; Ilangovan, V.; Javed, Saleem; Muthu, S.

doi:10.1016/j.chphi.2022.100145

Cited by 18 publications

(5 citation statements)

References 37 publications

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“…It is well known that heavy atom substitution can alter greatly the triplet state of the molecules in terms of both kinetics and thermodynamics. 5,12,59,68, The calculated IR spectra of DHBA, 5-ClDHBA, and 5-BrDHBA are shown in Figure 10.…”

Section: Proton Affinity and Gas Phase Acidity Of 24 Dyhydroxybenoic ...mentioning

confidence: 99%

“…2,4-dyhydroxybenzoic acid (denoted often as 2,4-DHBA or simply DHBA) is also named resorcylic acid and has been an important organic building block in constructing MOF materials, 69 as anticacer. 12 The energetics of its isomers have been studied using DFT 70 and hydrogen bond was found to be important in the formation of crystal. 71 It was also used as matrix in the matrixassisted laser desorption-ionization (MALDI) 72 of mass spectrometry (MS).…”

Section: Introductionmentioning

confidence: 99%

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DFT studies of proton transfer of 2, 4-dihydroxybenzoic acid derivatives

Bridgmohan

Wang

2023

Preprint

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In this work, the proton transfer and photophysical properties of 2,4-dihydroxybenzoic acid and its chlorinated and brominated derivatives were studied using Density Functional Theory (DFT) to understand the proton transfer mechanism of these molecules as matrices in matrix-assisted laser desorption-ionization (MALDI). Structures, IR, UV-Vis, and fluorescence spectra were obtained together with the energies of frontier orbitals from DFT and time-dependent DFT calculations. In addition, the proton affinity (PA) and gas phase acidity (GPA) of the molecules were determined to understand the heavy atom substitution effect. Upon substitution of Cl and Br, the UV-Vis absorption at ~330 nm increases with heavy atom substitutions. While no apparent change in the OH bond strength at the ground state, it is substantially weakened upon electronic excitation at both the first singlet and triplet excited states under heavy atom substitution. These results demonstrate that both the UV-Vis absorption and intersystem crossing play important roles in facilitating proton transfer in heavy atom substitution of 2,4-dihydroxybenzoic acid.

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Section: Proton Affinity and Gas Phase Acidity Of 24 Dyhydroxybenoic ...mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

DFT studies of proton transfer of 2, 4-dihydroxybenzoic acid derivatives

Bridgmohan

Wang

2023

Preprint

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“…Different methods based on atomistic calculations allow researchers to gain an understanding of materials at the atomic level and predict their macroscopic properties. Various computational methods are crucial for designing materials, allowing scientists to predict essential properties before synthesis or production [37][38][39][40]. When computational methods for materials modeling are combined with experimental findings, a comprehensive understanding of underlying mechanisms is enabled, pawing the way to develop new materials [41][42][43][44][45].…”

Section: Introductionmentioning

confidence: 99%

Self-Cleaning and Charge Transport Properties of Foils Coated with Acrylic Paint Containing TiO2 Nanoparticles

Armaković,

Savanović,

Šiljegović

et al. 2024

Inorganics

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The study comprehensively investigates the design and performance of self-cleaning surfaces fabricated by coating aluminum foil with an acrylic paint matrix enriched with different content of titanium dioxide (TiO2) nanoparticles. The main goal was to assess the self-cleaning characteristics of the surfaces obtained. This study employs scanning electron microscopy (SEM) to analyze the morphology of TiO2-modified acrylic surfaces, revealing spherical particles. Raman spectroscopy elucidates signatures characterizing TiO2 incorporation within the acrylic matrix, providing comprehensive insights into structural and compositional changes for advanced surface engineering. Alternating current (AC) impedance spectroscopy was used to assess selected charge transport properties of produced self-cleaning surfaces, allowing us to gain valuable insights into the material’s conductivity and its potential impact on photocatalytic performance. The self-cleaning properties of these tiles were tested against three frequently used textile dyes, which are considered to pose a serious environmental threat. Subsequently, improving self-cleaning properties was achieved by plasma treatment, utilizing a continuous plasma arc. The plasma treatment led to enhanced charge separation and surface reactivity, crucial factors in the self-cleaning mechanism. To deepen our comprehension of the reactive properties of dye molecules and their degradation dynamics, we employed a combination of density functional tight binding (DFTB) and density functional theory (DFT) calculations. This investigation lays the foundation for advancing self-cleaning materials with extensive applications, from architectural coatings to environmental remediation technologies.

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“…31,32 Quantum-mechanical approaches, particularly those grounded in density functional theory (DFT), have demonstrated exemplary efficiency in balancing precision and resource expenditure, especially for assessing localized reactivity. 33,34 Alongside quantum mechanics (QM) methods, Molecular Dynamics (MD) simulations have been notably effective in scenarios demanding the explicit incorporation of solvent molecules. [35][36][37] This technique is also benecial for examining larger molecular assemblies comprising numerous atoms.…”

Section: Introductionmentioning

confidence: 99%