Information-Theoretic Perspectives on Chemical Problems: Recent Developments and Applications
Arpita Poddar, Pratim Kumar Chattaraj
TL;DR
This paper reviews how information theory helps understand molecular structure and reactivity through electron density analysis.
Contribution
It highlights new theoretical insights and applications of information-theoretic descriptors in chemical analysis.
Findings
Information-theoretic descriptors offer transparent measures of electron behavior.
They successfully explain stability, bonding, and reactivity in diverse systems.
These descriptors complement traditional DFT methods in chemical reactivity studies.
Abstract
Information-theoretic approach (ITA) has emerged as a powerful density-based framework for interpreting molecular structure, stability, and reactivity within density functional theory (DFT). By treating the electron density as a probability distribution, information-theoretic (IT) descriptors provide physically transparent measures of electron delocalization, localization, and density reorganization, offering an alternative to traditional orbital-based interpretations. This review presents a focused account of the theoretical foundations and chemical significance of IT descriptors and highlights their growing role in density-based chemical analysis. Selected applications are discussed to illustrate how these measures successfully rationalize molecular stability, bonding patterns, reactivity trends, and structure–property relationships across diverse chemical systems. The interplay…
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Taxonomy
TopicsCrystallography and molecular interactions · Advanced Chemical Physics Studies · Machine Learning in Materials Science