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The application of information-theoretic concepts and techniques to the study of quantum multielectronic systems is presently attracting the attention of numerous researchers in several fields. This area of inquiry is shedding new light on the conceptual foundations of physics and is also at the core of the new field of Quantum Information Theory, which foresees important technological developments through concepts such as “entanglement”, “teleportation” and “quantum computation”. In line with these developments we present in this Chapter a review of the recent advances performed in our laboratories to study selected molecular processes and mesoscopic systems at the nanoscopic scale by employing information theory concepts to show significant advances of Information Theory applied to chemistry by use of Shannon entropies through the localized/delocalized features of the electron distributions allowing a phenomenological description of the course of elementary chemical reactions by revealing important chemical regions that are not present in the energy profile such as the ones in which bond forming and bond breaking occur. Further, the synchronous reaction mechanism of a SN2 type chemical reaction and the nonsynchronous mechanistic behavior of the simplest hydrogenic abstraction reaction were predicted by use of Shannon entropies analysis. These studies have shown that the information-theoretical measures provide evidence to support the concept of a continuum of transient of Zewail and Polanyi for the transition state rather than a single state, which is also in agreement with other analyses. Although information entropies have been employed in quantum chemistry, applications in large chemical systems are very scarce. For nanostructures, we have been able to show that IT measures can be successfully employed

Quantum Information-Theoretical Analyses of Systems and Processes of Chemical and Nanotechnological Interest