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- W2775192521 abstract "Currently, information entropy is used mainly for the description of the complexity of chemical structures. Recent advances in its application to fullerenes and interstellar compounds revealed that it could provide valuable information about chemical processes taking place under extreme conditions. We have applied the known Karreman’s algorithm to calculating information entropies of chemical reactions. This algorithm implies that information entropy of molecular ensemble equals the sum of the information entropies of its members and, consequently, information entropy change in a reaction is defined similar to common thermodynamic functions. Unfortunately, this approach sometimes leads to counterintuitive results. Therefore, in the present work, we introduce and justify a novel methodology for assessing information entropy changes in chemical reactions. It treats the molecular ensemble (which may correspond to reactants or products) as a whole and its information entropy generally does not equal the sum of the information entropies of its members. A comparison of the novel algorithm with the previous one has been performed on the examples of atomization, cycloaddition, isomerization, and exchange reactions. As shown, our approach allows avoiding ambiguous interpretations and provides accurate estimates of the changes in complexity under chemical reactions." @default.
- W2775192521 created "2017-12-22" @default.
- W2775192521 creator A5011508678 @default.
- W2775192521 date "2018-01-01" @default.
- W2775192521 modified "2023-10-17" @default.
- W2775192521 title "Information entropy changes in chemical reactions" @default.
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- W2775192521 doi "https://doi.org/10.1016/j.comptc.2017.11.022" @default.
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