Theoretical study of bisphenol A photolysis

Bocharnikova, E. N.; Tchaikovskaya, O. N.; Bazyl, O. K.; Artyukhov, V. Ya.; Mayer, G. V.

doi:10.1016/bs.aiq.2019.12.001

Cited by 14 publications

(7 citation statements)

References 43 publications

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“…The value of the electron density on the chemical bond corresponds to its strength; hence, its increase testifies to bond strengthening (energy increase), and its decrease corresponds to bond weakening. From the results of BPA calculations [34] it follows that the maximum decrease of the considered bond strengths is characteristic for С 8-11 and С 5-11 bonds in singlet and triplet states localized on these bonds. In the S 0 state the population of the С 8 -С 11 bond was Р 8-11 = 0.783е, and in the S 3 (πσ 8-11 ) state, it decreased to 0.216е.…”

Section: Photolysis Of the Considered Moleculesmentioning

confidence: 92%

Spectral-Luminescent Properties and Photolysis of Some Phenol Derivatives

2021

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The spectral-luminescent properties and photolysis of phenol and some of its derivatives have been considered experimentally and by methods of quantum chemistry. It has been shown that the substitution with a methyl group (p-cresol) and the introduction of the second benzene ring (bisphenol A) lead to a shift of absorption bands toward longer wavelengths and some changes in their intensity. The non-planar structure of p-cresol and bisphenol A promotes an increase in the efficiency of singlet-triplet conversion and a decrease in the fluorescence quantum yield. Results of calculations have established the mechanisms of photolysis of the considered molecular systems. It has been shown that the O-H bond in phenol and p-cresol is broken by the pre-dissociation mechanism. Photolysis of bisphenol A upon exposure to solar radiation proceeds by the mechanism of direct dissociation, but with a noticeable potential barrier (~12000 cm -1 ).

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Section: Photolysis Of the Considered Moleculesmentioning

confidence: 92%

Spectral-Luminescent Properties and Photolysis of Some Phenol Derivatives

2021

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“…Calculations of the electronic absorption spectra of the compositions of the studied molecule, aniline and their complexes with water were performed by the semiempirical quantum chemical INDO method (e.g., neglect of diatomic differential overlap) using spectroscopic parameterization [ 45 ] and a software package developed in the Department of Molecular Photonics of the Siberian Institute of Physics and Technology at Tomsk State University. A significant advantage of this software package over modern programs for semiempirical methods of quantum chemistry is the ability to calculate the rate constants of intramolecular nonradiative processes of absorbed energy conversion (intersystem crossing and internal conversion) [ 46 ]. The software package makes it possible to calculate the molecular electrostatic potential U (kJ/mol) and the coordinates of the place of its maximum value [ 47 , 48 ], which makes it possible to reasonably simulate a complex with H-bonds.…”

Section: Methodsmentioning

confidence: 99%

Nature of Luminescence and Pharmacological Activity of Sulfaguanidine

et al. 2023

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Sulfonamides are one of the oldest groups of veterinary chemotherapeutic agents. Physico-chemical properties, the concentration and the nature of the environment are the factors responsible for the distribution of sulfonamides in the living organism. Although these drug compounds have been in use for more than half a century, knowledge about their behavior is still limited. Physiological activity is currently attributed to the sulfanyl radical. Our study is devoted to the spectral properties of aqueous solutions of sulfaguanidine, in which the formation of complexes with an H-bond and a protonated form takes place. The nature of the fluorescent state of sulfaguanidine was interpreted using computational chemistry, the electronic absorption method and the luminescence method. The structure of sulfaguanidine includes several active fragments: aniline, sulfonic and guanidine. To reveal the role of fragments in the physiological activity of the studied antibiotic, we calculated and compared the effective charges of the fragments of aniline and sulfaguanidine molecules. Chromophore groups were identified in molecules, which determine the intermolecular interaction between a molecule and a proton-donor solvent. The study also revealed the impact of sulfone and guanidine groups, as well as complexation, on the effective charge of the antibiotic fragment responsible for physiological activity and luminescent ability.

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“…Moreover, this software set has achieved success in solving the problems of large molecules photonics ( Plotnikov, 1979 ; Artyukhov and Pomogaev, 2000 ; Bocharnikova et al, 2019 ; Liano et al, 2003 ; Reveguk et al, 2020 ; Tchaikovskaya et al, 2020 ). The methodology for studying the spectral-luminescent properties of complex molecules was described in ( Alfimov and Plotnikov, 2014 ; Bocharnikova et al, 2020 ). In order to construct a diagram of electronically excited states of furocoumarins, the geometry was optimized by the quantum-chemical method AustinModel 1 (Austin model 1 or AM1) ( Dewar Michael, 2012 ; Quirante, 1995 ).…”

Section: Objects and Methods Of Researchmentioning

confidence: 99%

Migration of Excitation Energy in Furocoumarins

et al. 2021

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The migration of excitation energy of a number of psoralen compounds has been studied. For this, the methods of induced absorption spectroscopy, stationary electron spectroscopy, fluorescence and phosphorescence, as well as quantum chemistry were used. A comparative photostability of psoralen was achieved by exposure to a XeCl excilamp irradiation (emission wavelength λem = 308 nm) with parameters Δλ = 5–10 nm, Wpeak = 18 mW/cm2, p = 8.1 J/cm3, f = 200 kHz, pulse duration 1 μs. It was found that the singlet-triplet transition played a major role in the migration of excitation energy into triplet states. Among all tested compounds, substances with an OCH3-group in the structure have the strongest effect on the spectral-luminescent characteristics.

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Theoretical study of bisphenol A photolysis

Cited by 14 publications

References 43 publications

Spectral-Luminescent Properties and Photolysis of Some Phenol Derivatives

Spectral-Luminescent Properties and Photolysis of Some Phenol Derivatives

Nature of Luminescence and Pharmacological Activity of Sulfaguanidine

Migration of Excitation Energy in Furocoumarins

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