Chemical Reactivity: Theories and Principles for Advanced Chemical Assessment

Recent advancements in technology have led to significant developments in the investigation of chemical reactivity. Despite this, valuable information remains scattered across various research fields. To bridge this gap, Chemical Reactivity, Volume 1 presents a comprehensive compilation of the latest theoretical chemistry developments and their applications in chemical process assessment.

Exploring Theories and Principles of Chemical Reactivity

The book delves into the fundamental principles and cutting-edge theories governing chemical reactivity, including electronic structure and reactivity of confined electronic systems. It provides in-depth information on key topics such as:

• Dyson orbitals and their role in chemical reactivity
• Target-ion overlaps and their applications
• Reaction fragility and its implications
• Magnetizability principles and the Fuki function

Density Functional Theory: A Comprehensive Overview

The volume also explores Density Functional Theory (DFT) in relation to various principles and approaches, including:

• Constrained methods and diabatic models
• Bonding evolution theory and its significance
• Orbital-based population analysis models and charge transfer models
• Quantum chemistry and QTAIM (Quantum Theory of Atoms in Molecules)

By consolidating the expertise of a global team of renowned researchers, Chemical Reactivity, Volume 1: Theories and Principles serves as an invaluable resource for students and researchers seeking to deepen their understanding of the principles and theories underlying chemical reactivity analysis.

This comprehensive volume provides readers with a thorough understanding of contemporary chemical reactivity studies, as well as the theoretical foundations of state-of-the-art methods in the field. It highlights advances in computational descriptions of reactivity, including reactivity in confined environments, conceptual density functional theory, and multi-reference quantum chemistry.

With its comprehensive coverage and contributions from leading experts in the field, Chemical Reactivity, Volume 1 is an essential addition to the libraries of researchers and students alike.

Publication Details:

Publisher: Elsevier Science

Publication Date: May 15, 2023

Language: English

ISBN: 9780323902571, 9780323906128