Information-Theoretic Concepts to Elucidate Local and Non-Local Aspects of Chemical Phenomena
DOI:
https://doi.org/10.29356/jmcs.v69i1.2307Keywords:
Information theory, Shannon entropy, Fisher information, complexity, atoms in molecules, chemical space, electron correlation, quantum entanglementAbstract
This review explores the application of information theory in understanding chemical reactions, focusing on concepts like Shannon entropy, Fisher information, and complexity measures. By analyzing elementary chemical reactions, significant patterns in reactivity were identified, revealing chemically important regions and providing insights into reaction mechanisms. Further investigation extends to amino acids and pharmacological molecules, classifying them based on information-theoretic measures such as Shannon entropy and Fisher information. The proposed Information-Theoretic Space unveils unique aspects of many-electron systems, suggesting a universal 3D chemical space. Furthermore, we investigate the partitioning of molecules into constituent parts using Atoms-In-Molecules (AIM) schemes and their information-theoretic justifications. We validated popular AIM schemes like Hirshfeld, Bader's topological dissection, and the quantum approach within the Information Theory framework. Additionally, the study delves into the quantum origin of correlation energy, exploring the relationship between correlation energy and quantum entanglement. It also examines quantum entanglement features in dissociation processes of diatomic molecules, shedding light on critical points along reaction paths. Overall, this research highlights the utility of information theory in analyzing molecular complexity, providing insights into chemical processes and molecular behavior across various systems.
Resumen. En esta revisión se examina la aplicación de la Teoría de la información tanto clásica como cuántica para entender las reacciones químicas. Se centra principalmente en el estudio de la entropía de Shannon, la información de Fisher, el Desequilibrio y las distintas medidas de complejidad. Se analizaron algunas reacciones químicas seleccionadas y se identificaron importantes patrones de reactividad, lo que permitió descubrir regiones de relevancia química y comprender mejor los mecanismos de reacción. El estudio se amplía al análisis de aminoácidos y moléculas farmacológicas. Para clasificarlos, se utilizó la entropía de Shannon y la información de Fisher lo cual permitió representar un nuevo espacio teórico-informacional, con el cuál se descubrieron características únicas en sistemas multilectróncos, lo que sugiere la existencia de un espacio químico universal en varias dimensiones. También se exploró la constitución molécular en sus componentes atómicos, empleando esquemas de Átomos en Moléculas (AIM) asociados a sus fundamentos teórico-informacionales. Así, pudimos validar los principales esquemas AIM: el método "stockholder" de Hirshfeld, la disección topológica de Bader y el enfoque informacional de tipo cuántico, todos dentro del marco de la Teoría de la Información. Esta revisión profundiza también en los fundamentos cuánticos de la energía de correlación, estudiando su conexión con el fenómeno del entrelazamiento cuántico. Además, se analizan las características del entrelazamiento cuántico en el proceso de disociación en las moléculas diatómicas, indentificando los puntos críticos de estos procesos. En conclusión, este trabajo demuestra la valía de la teoría de la información para estudiar la complejidad molecular. Los resultados ofrecen importantes perspectivas sobre procesos químicos y el comportamiento de las moléculas en diferentes sistemas.
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