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The status of a reversible reaction is conveniently assessed by evaluating its reaction quotient (Q). For a reversible reaction described by m A + n B ⇌ x C + y D, the reaction quotient is derived directly from the stoichiometry of the balanced equation as
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The receptor occupancy theory connects a drug's response to the number of occupied receptors. With higher drug concentrations, more receptors are occupied, leading to increased responses. The formation of drug-receptor complexes involves association and dissociation rates, which reach equilibrium when the forward and backward reactions are equal. The equilibrium association constant (Ka) and its inverse, the equilibrium dissociation constant (Kd), indicate drug affinity. Higher Ka and lower...
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The presence of electron-donating, electron-withdrawing, or conjugating groups adjacent to a radical center, imparts electronic stabilization to the radicals. Examples of such electronically-stabilized radicals are triphenylmethyl, tetramethylpiperidine‐N‐oxide, and 2,2‐diphenyl‐1‐picrylhydrazyl. These radicals are remarkably stable and are known as persistent radicals. Some of the persistent radicals can even be isolated and purified.
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Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
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This study advances chemical reactivity theory using density functional theory (DFT). It explores density-based frameworks, interactions, and applications, highlighting future directions like machine learning integration for enhanced chemical understanding.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Computational Chemistry

Background:

  • Density Functional Theory (DFT) provides a powerful framework for understanding chemical reactivity.
  • Over two decades, research has focused on establishing a robust chemical reactivity theory within DFT.
  • Key areas include steric effects, stereoselectivity, electrophilicity, nucleophilicity, and intermolecular interactions.

Purpose of the Study:

  • To provide an overview of four density-based frameworks in DFT.
  • To present recent advances and new applications of these frameworks.
  • To explore the relationship among these frameworks and their extension to excited states.

Main Methods:

  • Overview of conceptual DFT, density-associated quantities, information-theoretic approach, and orbital-free DFT.
  • Determination of interaction spectrum using Pauli energy derivatives.
  • Topological analyses employing information-theoretic quantities.
  • Extension of density-based frameworks to excited states.

Main Results:

  • Established relationships among different density-based DFT frameworks.
  • Developed methods to determine the full spectrum of chemical interactions.
  • Applied frameworks to analyze physiochemical properties in external electric fields.
  • Evaluated polarizability of proteins and crystals.

Conclusions:

  • Density-based DFT frameworks offer a comprehensive approach to chemical reactivity.
  • These methods are applicable to diverse systems, including biomolecules and materials.
  • Future research should focus on integrating these frameworks with machine learning for broader applicability.