interaction of nitro compounds with radicals: a quantum chemical study

Abstract

Photoreduction of nitro compounds is accompanied by formation of various radical prod ucts that can react with the starting nitro compound, thus causing deviation of the decomposi tion kinetics from the first order kinetics with respect to the nitro compound. The results of quantum chemical modeling of the reactions of nitro compounds with radicals and the path ways of further transformations of radical adducts formed in the reactions are presented.

Simulation of exposure of light-sensitive layers: Processes involving reversible reactions

“…RATE EQUATIONS The kinetics of photochemical processes in lightsensitive layers can be described by the following generalized set of partial differential equations [1]:…”

“…To solve the sets of differential equations of this type, it was proposed [1,9] to change independent variables ( x , t ) to variables ( A , E ). This rearrangement converted set (1) of partial differential equations into a set of ordinary differential equations, which allow for the separation of variables.…”

“…In this case, expressions (6) are identical to the solution for the firstorder photochemical reaction A B, which was considered in detail elsewhere [1]. The use of Eqs.…”

“…Previously, we proposed a procedure for simulating the exposure of light-sensitive materials to UV light under the conditions of restricted reactant mobility [1]. We obtained analytic relationships for the concentration of a light-sensitive component and the distribution of UV-light intensity in the depth of a material layer during exposure in the case of irreversible chemical reactions.…”

“…In this work, we applied the previously developed approach [1] to the construction of analytic mathematical models for image formation in light-sensitive materials whose photolysis mechanism involves reversible steps. The results may be of interest for studying photochromism and for optimizing the service conditions of photochromic materials.…”