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Open AccessFeature PaperArticle

Phase Equalization, Charge Transfer, Information Flows and Electron Communications in Donor–Acceptor Systems

Department of Theoretical Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Cracow, Poland
Appl. Sci. 2020, 10(10), 3615; https://doi.org/10.3390/app10103615
Received: 14 March 2020 / Revised: 17 April 2020 / Accepted: 23 April 2020 / Published: 23 May 2020
(This article belongs to the Special Issue The Application of Quantum Mechanics in Reactivity of Molecules)
Subsystem phases and electronic flows involving the acidic and basic sites of the donor (B) and acceptor (A) substrates of chemical reactions are revisited. The emphasis is placed upon the phase–current relations, a coherence of elementary probability flows in the preferred reaction complex, and on phase-equalization in the equilibrium state of the whole reactive system. The overall and partial charge-transfer (CT) phenomena in alternative coordinations are qualitatively examined and electronic communications in A—B systems are discussed. The internal polarization (P) of reactants is examined, patterns of average electronic flows are explored, and energy changes associated with P/CT displacements are identified using the chemical potential and hardness descriptors of reactants and their active sites. The nonclassical (phase/current) contributions to resultant gradient information are investigated and the preferred current-coherence in such donor–acceptor systems is predicted. It is manifested by the equalization of equilibrium local phases in the entangled subsystems. View Full-Text
Keywords: chemical reactivity theory; coordination complexes; donor–acceptor systems; partial electronic flows; phase–current relations; subsystem phases chemical reactivity theory; coordination complexes; donor–acceptor systems; partial electronic flows; phase–current relations; subsystem phases
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Nalewajski, R.F. Phase Equalization, Charge Transfer, Information Flows and Electron Communications in Donor–Acceptor Systems. Appl. Sci. 2020, 10, 3615.

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