Unveiling the influence of solvent polarity on structural, electronic properties, and 31P NMR parameters of rhenabenzyne complex

Parsa, Parisa; Ghiasi, Reza; Marjani, Azam

doi:10.1016/j.inoche.2021.108497

Cited by 6 publications

(3 citation statements)

References 76 publications

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“…HOMO‐LUMO energy gap and hardness values are decreased (table 3) in solvents. [ 39 ] The chemical potential and electrophilicity index are increasing for LNTB and RGFB in the solvent phase except for heptane in the case of RGFB. [ 40 ]…”

Section: Resultsmentioning

confidence: 99%

“…[37] The solvation energy values were calculated as SFE = Esolvent -Evacuum, where E molecule's energy. [38,39] The SFEs are varying from -28.81 (heptane) to -64.62 (water) for LNTB and -25.04 (heptane) to -56.26 kJ/mol (water) for RGFB (table 1). Hence all solvents are suitble for LNTB and RGFB solubilization except heptane and water is the best solvent due to high value of SFE.…”

Section: Solvation Studiesmentioning

confidence: 99%

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DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib

Al‐Otaibi,

Ullah,

Mary

et al. 2022

Vietnam Journal of Chemistry

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Two anticancer drugs, lenvatinib (LNTB) and regorafenib (RGFB) are evaluated for their solvent effects, wavefunction reactivity properties and different chemical descriptors by means of theoretical methods. Potential energy surface scan studies about all possible rotable bonds are performed and lowest energy conformations of LNTB and RGFB are for the torsion angles C25‐C24‐C29‐N9 and C25‐N10‐C15‐C21. Reactive sites are O and N, H atoms, giving nucleophilic and electrophilic attacks for both the molecules. Solvation free energies are calculated in different solvents and all solvents are suitble except heptane. Electron densities of LNTB and RGFB show that closed‐shell interactions are in different regions. The intramolecular hydrogen bonds of the compounds LNTB and RGFB are found at O2‐H38, Cl1‐H37 & O5‐H47 and F2‐H38, N11‐H45, O7‐H35 & O7‐H37, respectively. Due to anticancer activities, LNTB and RGFB are docked with different proteins which give binding affinities from ‐8.4 to ‐10.5 for RGFB and ‐7.9 to ‐10.1 kcal/mol for LNTB.

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Section: Resultsmentioning

confidence: 99%

Section: Solvation Studiesmentioning

confidence: 99%

DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib

Al‐Otaibi,

Ullah,

Mary

et al. 2022

Vietnam Journal of Chemistry

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show abstract

“…It represents the overall energy change when a solute molecule transitions from the gas phase (or a less polar medium) to a solution [52,53]. Mathematically, solvation free energy (DG solvent ) can be calculated as the difference between the energy of the solute-solvent system (E solvent ) and the energy of the solute in the gas phase (E gas ) [54]:…”

Section: Comprehensive Analysis Of Compounds 1-3: Optimized Molecular...mentioning

confidence: 99%

UV-Vis spectroscopic and colorimetric anion detection and fluorescence properties of new 3-amino-4-hydroxybenzenesulfonic acid-based Schiff bases depending on the strength and position of the electron donor substitution

et al. 2023

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In this study, imine compounds derived from 3-amino-4-hydroxybenzenesulfonic acid were synthesized and their structures were determined using spectroscopic techniques. The compounds were analyzed using various spectroscopy methods, and the experimental UV-Vis data matched the theoretical predictions. 3-(2,5-dihydroxybenzylideneamino)-4-hydroxybenzenesulfonic acid (Compound 1) displayed lower stability, higher reactivity, and easier photoexcitation due to a smaller HOMO-LUMO energy gap. The investigated compounds showed promise as chemosensors for anions, providing visible detection in daylight conditions. 4-hydroxy-3-(2-hydroxy-3-methoxybenzylideneamino)- benzenesulfonic acid (Compound 3) exhibited selective fluorescence at specific wavelengths. The imine compounds interacted with DNA through electrostatic interactions. Moreover, the investigated compounds demonstrated higher antioxidant activity compared to BHT, with 4-hydroxy-3-(2-hydroxy-3-methoxybenzylideneamino)- benzenesulfonic acid (Compound 3) displaying the highest activity. However, fluorescence measurements indicated that the emission signals were strongly influenced by the position and strength of the electron-donating group. Adding a hydroxy or methoxy moiety near the -OH group on the phenyl ring decreased the fluorescence signal due to intersystem crossing and intramolecular charge transfer mechanisms, respectively. These findings were supported by femtosecond transient absorption spectroscopy measurements. The results emphasize the significance of substituents in imines derived from 3-amino-4-hydroxybenzenesulfonic acid in determining their biological activities, as well as their optical and sensor properties.

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Theoretical investigation of NLO and spectroscopic properties of halogenated aniline

Kaluva¹,

Karri²,

Naganathappa³

2023

Opt Quant Electron

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Unveiling the influence of solvent polarity on structural, electronic properties, and 31P NMR parameters of rhenabenzyne complex

Cited by 6 publications

References 76 publications

DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib

DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib

UV-Vis spectroscopic and colorimetric anion detection and fluorescence properties of new 3-amino-4-hydroxybenzenesulfonic acid-based Schiff bases depending on the strength and position of the electron donor substitution

Theoretical investigation of NLO and spectroscopic properties of halogenated aniline

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