Quantum chemical and solvatochromic studies of biological active 1,3,4-thiadiazol coumarin derivatives

Chandrasekhar, S.; Deepa, H.R.; Melavanki, Raveendra; Mogurampelly, Santosh; Basanagouda, Mahantesha; Yallappa, S.; Thipperudrappa, J.

doi:10.1016/j.cdc.2020.100516

Cited by 10 publications

(5 citation statements)

References 45 publications

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“…In order to correlate distinctive parameters of solvents for instance solvent dipolarity (SdP), solvent polarizability (SP), solvent basicity (SB) and solvent acidity (SA), with ǻȞ and Ȟf, the Catalan procedure was used. The SdP, SP and SB, SA values[34,35] and the findings of the present work are given in Equation (C) and (D).…”

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confidence: 85%

“…6: ǻȞ and Ȟf versus ‫ܧ‬ ே ் for E47MBD1 separately for NAS and AS. To realize the effect of the H2 bond acceptor (HBA) and H2 bond donor (HBD) of solvent on the Ȟf and ǻȞ, ǻȞ and Ȟf are associated with Į ȕ and ʌ by means of the by Kamlet's method.The values of Į ȕ and ʌ* are noted from the works[34,35]. The results are presented in Equations (A) and (B).…”

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confidence: 99%

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Solvatochromic and theoretical study of 1,3-benzodioxole derivative

Sunil Kumar,

Prasad,

Chandrasekhar

et al. 2024

J. Phys.: Conf. Ser.

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The solvatochromic UV-Vis absorption and emission characteristics of (E)-1-(4-hydroxypiperidin-1-yl)-3-(7-methoxybenzo[d][1,3]dioxol-5-yl)prop-2-en-1-one compound were studied in solvents of various polarities. The various types of interactions present between the solute-solvent were studied by means of Catalan’s and Kamlet’s techniques. Furthermore, the excited state dipole moment of the compound was estimated using the Lippert’s, Kawski-Chamma-Viallet’s, Bakhshiev’s, and E N T solvent polarity parameters. It was noticed that the excited state dipole moment was more than the dipole moment in the ground state. Investigated further to comprehend the compound’s molecular properties through theoretical study.

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confidence: 85%

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confidence: 99%

Solvatochromic and theoretical study of 1,3-benzodioxole derivative

Sunil Kumar,

Prasad,

Chandrasekhar

et al. 2024

J. Phys.: Conf. Ser.

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“…The spectroscopy technique, where electromagnetic radiation is used for getting information about structure and property of a material was used for characterization of the thin film samples. 11 The prepared thin film samples were studied using the following: (i) a UV-Visible, (ii) Fourier transform infrared (FTIR) spectroscopy, and…”

Section: Experimental Techniquesmentioning

confidence: 99%

Characterization and evaluation of thin films of a polymer reinforced with nanoparticles using the spin coating technique

Melavanki¹,

Siddaraju²,

Shyam³

et al. 2022

MSEIJ

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Thin films of the polymer, polyvinylpyloridate, reinforced with zinc-nickel ferrite nanoparticles (Zn0.5Ni0.5Fe2O4) and prepared using the technique of spin coating is the central theme of presentation and discussion in this research paper. The zinc-nickel ferrite nanoparticles were used to reinforce a thin film of the chosen polymer and for varying concentrations. The prepared thin films were transparent and consequently studied for the purpose of selection and use in applications specific to the domain of photonics. Optical characterization of samples of the as-synthesized thin films was done using different spectroscopy techniques. Optical density of the as-prepared thin films was obtained using a ultra-violet (UV) spectrophotometer. The reinforcing effect was observed from the emission spectra that was obtained using the fluorescence spectrophotometer. Also, Fourier transform infrared spectroscopy (FTIR) of the reinforced thin films of the chosen polymer was obtained and compared with the unreinforced pure polymer and did reveal an observable change in both the peak value and intensity of the peak. X-ray diffraction (XRD) analysis revealed a noticeable difference in both intensity and crystallization of the thin films of the reinforced polymer. Scanning electron microscopy observations revealed a morphological change of the thin films. Roughness of the sample surface was studied with the help of images obtained from an atomic force microscope (AFM). The present research study technique of spin coating was done properly and successfully. With a gradual increase in the number of reinforcing nanoparticles in the polymer matrix we did observe an increase in Optical Density using UV-Visible spectroscopy. An increase in the Optical Density is beneficial for attaining an improvement in anti-reflection response. This study helped establish the effect of nanoparticle reinforcements on optical properties while concurrently establishing the need for selection and use of thin films for applications in the field of photonics.

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“…Most coumarin derivatives exhibit large Stokes shifts due to the substantial difference between their ground and excited state dipole moments. These shifts are highly sensitive to solvent polarity and environment [13,14–16] . Our newly synthesized thiophene fused coumarin derivative, MTCE, exhibits Solvatochromism in differently polar solvents.…”

Section: Introductionmentioning

confidence: 95%

“…These shifts are highly sensitive to solvent polarity and environment. [13,[14][15][16] Our newly synthesized thiophene fused coumarin derivative, MTCE, exhibits Solvatochromism in differently polar solvents. As solvent polarity increases, the emission corresponding to the π*!π transition is almost 60 nm redshifted due to the formation of a more polar excited state, which redistributes π electrons between thiophene and coumarin nucleus.…”

Section: Introductionmentioning

confidence: 99%

Unraveling the Interaction of Synthesized Thienoangelicin Derivative by Fluorescence Studies with Solvents, Bovine Serum Albumin and Metal Ions

et al. 2023

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The growing importance of angelicin derivatives in medicine has prompted us to develop an efficient synthesis strategy for a thienoangelicin derivative, ethyl 8-methyl-2-oxo-2H-thieno[2,3h]chromene-3-carboxylate (MTCE), and investigate its potential applications in spatial probing, therapeutics, and optical sensing. This novel fluorophore, MTCE, exhibits large Stokes shift due to the intramolecular charge separation between the thiophene and coumarin nucleus in the excited state. This indicates its potential for probing spatial polarity. Specific solute-solvent interactions play a significant role in experimentally calculated excited state dipole moment, including longrange electrostatic interactions and hydrogen bonding. The multi-spectroscopic and molecular docking approaches reveal that novel MTCE also interacts in subdomain IIA of BSA by forming ground state complexes following a static quenching mechanism, with the binding constant calculated at ~10 4 M À 1 . The complexation is spontaneous (ΔG ~À 24 kJ mol À 1 ), and enthalpy-driven (ΔH ~À 43 kJ mol À 1 and ΔS ~À 61 J mol À 1 ), and is primarily mediated by hydrogen bonding and van der Waal forces. Furthermore, the unique fluorescence selectivity of MTCE towards Fe 3 + ions under neutral pH conditions, through the formation of a 1 : 1 stoichiometric complex, sets it apart from other common metal ions. Therefore, MTCE holds promising potential for effective utilization in optical sensing applications targeting metal ions.

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Quantum chemical and solvatochromic studies of biological active 1,3,4-thiadiazol coumarin derivatives

Cited by 10 publications

References 45 publications

Solvatochromic and theoretical study of 1,3-benzodioxole derivative

Solvatochromic and theoretical study of 1,3-benzodioxole derivative

Characterization and evaluation of thin films of a polymer reinforced with nanoparticles using the spin coating technique

Unraveling the Interaction of Synthesized Thienoangelicin Derivative by Fluorescence Studies with Solvents, Bovine Serum Albumin and Metal Ions

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