Chemical Reactivity: Volume 2: Approaches and Applications

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. Exploring both traditional and advanced methods, Chemical Reactivity, Volume 2: Approaches and Applications present the latest approaches and strategies for the computational assessment of chemical reactivity. Following an insightful introduction, the book begins with an overview of conformer searching techniques before progressing to explore numerous different techniques and methods, including confined environments, quantum similarity descriptors, volume-based thermodynamics and polarizability. A unified approach to the rules of aromaticity is followed by methods for assessing interaction energies and the role of electron density for varied different analyses. Algorithms for confirmer searching, partitioning and a whole range of quantum chemical methods are also discussed. Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 2: Approaches and Applications is a useful resource for both students and researchers interested in applying and refining their use of the latest approaches for assessing chemical reactivity in their own work. Compiles a broad range of contemporary methods and approaches for reactivity and structure predictionHighlights the application of chemical reactivity strategies for the investigation of such areas as aromaticity, halogen bonds, and electronic materialsIncludes discussion of computational tools for exploring molecular spaces from different angles, including?interaction energies, quantum similarity, and electron density INDICE: 1. Overview of Conformer Searching Techniques 2. Chemical reactivity in confined environment 3. Quantum Similarity Description of a Unique Classical and Quantum QSPR Algorithm in Molecular Spaces: The Connection with Boolean Hypercubes, Algorithmic Intelligence and Gödel's Incompleteness Theorems 4. Predicting reactivity with a General Purpose Reactivity Indicator 5. Volume Based Thermodynamics Approach in Solid State Chemistry 6. Bondons of Chemical Reactivity: The Quantum Neutrosophic Approach 7. Polarizability and Reactivity 8. A unified approach to the aromaticity rules 9. Interaction energies using density based chemical reactivity descriptors 10. Electron-density based analysis and its applications on chemical reactivity 11. Exploring Chemical Space with Alchemical Derivatives. 12. New developments in the interacting quantum atoms approach 13. Electron density to analyze acids and bases of Lewis: Computational tools 14. Understanding odd-electron halogen bond in the light of chemical reactivity indices 15. A New Evolutionary Algorithm for Conformer Searching 16. Computational Assessment of Quasi-atomic Orbital Partitioning 17. Electron density to analyze acids and bases of Lewis: Computational tools 18. Quantum Chemical Reactivity, Mutations and Reality 19. Structure Prediction Using Local Reactivity Descriptors 20. Towards an Experimental Quantum Chemistry 21. Non-iterative solvation energy method(s) based on atomic charges

• ISBN: 978-0-323-90259-5
• Editorial: Elsevier
• Encuadernacion: Rústica
• Páginas: 545
• Fecha Publicación: 01/08/2021
• Nº Volúmenes: 1
• Idioma: Inglés