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Elsevier

Chemical Reactivity

Volume 1: Theories and Principles

  • 1 Edición - 15 de mayo de 2023
  • Última edición
  • Editores: Savaş Kaya, Laszlo von Szentpaly, Goncagul Serdaroglu, Lei Guo
  • Idioma: Inglés

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… Leer más

Descripción

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.

Puntos claves

  • Provides readers with the key information needed to gain a good overview of contemporary chemical reactivity studies and a clear understanding of the theory behind state-of-the-art methods in the field
  • Highlights advances in the computational descriptions of reactivity, including reactivity in confined environments, conceptual density functional theory, and multi-reference quantum chemistry
  • Provides comprehensive coverage by consolidating the knowledge of many well-known researchers in the field from around the world

De interès para

Students and researchers across academia and industry working in any field impacted by chemical reactivity, from chemistry and chemical engineering to materials, energy, and biology

Índice

1. The importance of correlation in the molecular orbital picture

2. Dyson orbitals and chemical bonding

3. Coupled-cluster theory and chemical reactivity

4. New developments in the Interacting Quantum Atoms (IQA) approach

5. Conceptual Ruedenberg theory of chemical bonds: the necessary step beyond conceptual DFT

6. Electron-density-based analysis and electron density functional theory (DFT) methods

7. Information-theoretic concepts in theory of electronic structure and chemical reactivity

8. Excited-state density functional theory

9. Reaction fragility method: monitoring evolution of atoms and bonds on a reaction path

10. Looking behind the scenes of Grubbs catalysis with the Unified Reaction Valley Approach

11. The diabatic model of intermediate stabilization for reaction mechanism analysis: a link to valence bond and Marcus theories

12. Main concepts and applications of DFTB approach

13. Chemical reactivity insights from the use of constrained methods

14. On the analysis of the Fukui function

15. Analytic calculation of Fukui functions and related reactivity descriptors

16. New insights from a bonding evolution theory based on the topological analysis of the electron localization function

17. Experimental quantum chemistry and chemical reactivity

18. 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

Detalles del producto

  • Edición: 1
  • Última edición
  • Publicado: 18 de mayo de 2023
  • Idioma: Inglés

Sobre los editores

SK

Savaş Kaya

Savaş Kaya is associate professor at Sivas Cumhuriyet University, Turkey. His research interests lie in theoretical chemistry, computational chemistry, materials science, corrosion science, physical inorganic chemistry, and coordination chemistry.
Afiliaciones y experiencia
Associate Professor, Sivas Cumhuriyet University, Turkey.

LS

Laszlo von Szentpaly

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.
Afiliaciones y experiencia
Professor, Institute of Theoretical Chemistry, University of Stuttgart, Germany

GS

Goncagul Serdaroglu

Goncagül Serdaroğlu 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
Afiliaciones y experiencia
Associate Professor, Faculty of Education, Math. and Sci. Edu., Sivas Cumhuriyet University, Turkey

LG

Lei Guo

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
Afiliaciones y experiencia
Professor, Tongren University, Tongren, China

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