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Chemical Reactivity. Volume 1: Theories and Principles

  • Book
  • May 2023
  • Elsevier Science and Technology
  • ID: 5275363
The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Combining both original principles and the cutting-edge theories used in chemical reactivity analysis, Chemical Reactivity, Volume 1 present the latest developments in theoretical chemistry and its application for the assessment of chemical processes.

Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM.

Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis.

Table of Contents

1. Resultant Concepts in Information Theoretic Description of Molecular Electronic Structure 2. Conceptual DFT based reactivity descriptors and the associated electronic structure principles 3. Coupled-Cluster Theory and Chemical Reactivity 4. Chemical Reactivity of Variously Confined Electronic Systems 5. Dyson Orbitals and Chemical Bonding 6. Insight into the information of target-ion overlaps and their probability factors 7. Reaction Fragility" in monitoring/imaging atoms and bonds in reactions 8. New Perspectives to Minimum Magnetizability Principle 9. The Fukui Function 10. The Fukui Function: Part 2 11. Lessons from Maximum Hardness Principle 12. Electronegativity Equalization Principle new approaches and models for the study of Chemical Reactivity 13. Components of Density Functional Reactivity Theory Based Stabilization Energy: Descriptors for Thermodynamic and Kinetic Reactivity 14. Excited-state density functional theory 15. Conceptual Density Functional Theory for Studies of Metal Complexes 16. Chemical reactivity insights from the use of constrained methods. 17. The Diabatic Model of Intermediate Stabilization for Reaction Mechanism Analysis: A Link to Valence Bond and Marcus Theories 18. Bonding Evolution Theory. A Critical Analysis 19. Orbital-Based Population Analysis Methods 20. Charge transfer models beyond the parabolic Parr-Pearson equation 21. Multireference Quantum Chemistry 22. Chemical Reactivity within QM/MM 23. Application of the quantum theory of atoms in molecules in chemical reactivity


Savas Kaya Associate Professor, Sivas Cumhuriyet University, Turkey.. Dr. Savas Kaya is Associate Professor of Inorganic Chemistry at Sivas Cumhuriyet University, Health Services Vocational School, Department of Pharmacy, 58140, Sivas/Turkey. He was born in 1989, he obtained Doctorate degree in 2017 in the field of Theoretical Inorganic Chemistry. He does research in Theoretical Chemistry, Computational Chemistry, Materials Science, Corrosion Science, Physical Inorganic Chemistry and Coordination Chemistry Savas Kaya published more than 80 papers in international journals indexed SCI and SCI expanded. He is the editor of the books entitled "Conceptual Density Functional Theory and Its Applications in the Chemical Domain” and "Corrosion Science: Theoretical and Practical Applications.” He is the author of 10 book chapters. Recently, he introduced Kaya chemical reactivity approach and Kaya combined reactivity descriptor and proposed "Nucleophilicity Equalization Principle” Laszlo von Szentpaly Professor, Institute of Theoretical Chemistry, University of Stuttgart, Germany. László von Szentpâly currently works at the Faculty of Chemistry, Universität Stuttgart. A member of American Chemical Society with a good reputation in the field of theoretical chemistry, László's achievements include research on the valence states interaction model of chemical bonding (VSI model) and molecular modelling of ultimate intercalated carcinogens. He has more than 35 research articles, reviews and book chapters on concepts and applications in Density Functional Theory to his name. Goncagul Serdaroglu Associate Professor, Faculty of Education, Math. and Sci. Edu., Sivas Cumhuriyet University, Turkey. Goncagül Serdaroglu obtained her PhD degree from Sivas Cumhuriyet University's Physical chemistry (Theoretical Chemistry) department and was a post-doctoral fellow with Prof. Joseph Vincent Ortiz (Auburn University, USA). At present, she works at Sivas Cumhuriyet University (Math. and Sci. Edu. Department) as Assistant Professor. Her primary research investigates the chemical reactivity behavior of pharmaceutically important molecules using computational tools. Recently, she has focused on the spectroscopic (IR, NMR, UV) and NLO (nonlinear optic) properties of molecular systems. She has published 30 research papers in key computational theoretical chemistry-related journals Lei Guo Professor, Tongren University, Tongren, China. Lei Guo received his PhD degree in materials chemistry from the Chongqing university of china. His research is dedicated to synthesis and characterization of organic molecules and their application towards corrosion inhibition property for the protection of metals and alloys from acid corrosion. His interests also encompass theoretical and experimental research in condensed matter physics