Chemical Reactivity in Quantum Mechanics and Information Theory

Offers a precise description of chemical reactivity phenomena in Donor-Acceptor systems in terms of quantum states and generalized concepts

Roman F Nalewajski (Author)

9780323956222, Elsevier Science

Paperback / softback, published 28 October 2022

352 pages
27.8 x 21 x 2.3 cm, 0.45 kg

Chemical Reactivity in Quantum Mechanics and Information Theory introduces a thermodynamic-like description of molecular systems and provides an objective treatment of their fragments. The book formulates adequate entropic tools for probing in chemical terms and the electronic structure of molecules and rationalizing reactivity principles. It covers the information origins of chemical bonds, covalent/ionic composition, trends in molecular stability and reactivity, equilibrium polarizations and charge-transfer reconstructions of reactive complexes, as well as the phase/current promotions of molecular substrates. In addition, the book introduces a precise descriptor of molecular fragments and clarifies mostly intuitive semantics of several chemical concepts.

1. Equalization Principles in Open Subsystems2. Dual Origins of Information Content and State Continuity3. Electronic Communications and Chemical Bonds4. Virial Theorem Implications for Displacements in Resultant Gradient Information 5. Simple Models of Charge-Transfer Reactivity6. Entropy and Information Sources7. Equidensity Orbital Description8. Electronic Diffusion and Subsystem Entanglement9. Nonadditive Entropic Criteria10. Miscellanea on Reactive Systems

Subject Areas: Pharmacology [MMG], Pharmaceutical industries [KNDP]