Photochemical Transformation Processes of Environmental Significance

Vione, Davide

doi:10.1002/9783527621767.ch18

Cited by 2 publications

(1 citation statement)

References 108 publications

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“…Photophysical processes are of broad interest in many areas of chemistry, physics, and biological sciences. The vast applications encompass environmental science, , material science, photocatalytic processes, − solar cells, − photodynamic therapy, − and others . Therefore, understanding the photophysical properties that govern the excited state dynamics of such systems is of fundamental interest.…”

Section: Introductionmentioning

confidence: 99%

Calculation of Excited State Internal Conversion Rate Constant Using the One-Effective Mode Marcus-Jortner-Levich Theory

Bozzi

Rocha

2023

J. Chem. Theory Comput.

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In this article, the one-effective mode Marcus-Jortner-Levich (MJL) theory and the classical Marcus theory for electron transfer were applied to estimate the internal conversion rate constant, k IC , of organic molecules and a Rubased complex, all belonging to the Marcus inverted region. For this, the reorganization energy was calculated using the minimum energy conical intersection point to account for more vibrational levels, correcting the density of states. The results showed good agreement with experimental and theoretically determined k IC , with a small overestimation by the Marcus theory. Also, molecules less dependent on the solvent effects, like benzophenone, presented better results than molecules with an expressive dependence, like 1-aminonaphthalene. Moreover, the results suggest that each molecule possesses unique normal modes leading to the excited state deactivation that does not necessarily match the X-H bond stretching, as previously suggested.

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Section: Introductionmentioning

confidence: 99%

Calculation of Excited State Internal Conversion Rate Constant Using the One-Effective Mode Marcus-Jortner-Levich Theory

Bozzi

Rocha

2023

J. Chem. Theory Comput.

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Modelling the occurrence and reactivity of hydroxyl radicals in surface waters: implications for the fate of selected pesticides

Vione

Das

Rubertelli

et al. 2010

International Journal of Environmental Analytical Chemistry

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This paper reports a simple model to describe the formation and reactivity of hydroxyl radicals in the whole column of surface freshwater systems. The model is based on empirical irradiation data and it is a function of the water chemical composition (the photochemically significant parameters Non-Purgeable Organic Carbon -NPOC-, nitrate, nitrite, carbonate and bicarbonate), the water body conformation best expressed as the average depth, and the water absorption spectrum in a simplified Lambert-Beer approach. The purpose is to derive the lifetime of dissolved molecules, due to the reaction with • OH, on the basis of their second-order rate constants with the hydroxyl radical. It is also proposed a simplified (and approximated) approach to simulate the absorption spectrum of water when the latter is not available, based on the value of the NPOC. Such a simulation can be useful when the model is adopted to describe a degradation scenario for a certain compound, without a direct link to a definite ecosystem. The model was applied to the lifetime of various pesticides in surface water bodies, and it suggested that the lifetime of a given compound can be very variable in different systems, even more than the lifetime of different compounds in the same water body. The variations of the chemical composition and of the depth of the water column are the main reasons for the reported finding.

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Photochemical Transformation Processes of Environmental Significance

Cited by 2 publications

References 108 publications

Calculation of Excited State Internal Conversion Rate Constant Using the One-Effective Mode Marcus-Jortner-Levich Theory

Calculation of Excited State Internal Conversion Rate Constant Using the One-Effective Mode Marcus-Jortner-Levich Theory

Modelling the occurrence and reactivity of hydroxyl radicals in surface waters: implications for the fate of selected pesticides

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