Aromaticity: Modern Computational Methods and Applications

Evaluating the aromaticity of a molecular system and the influence of this concept on its properties is a crucial step in the development of novel aromatic systems. Modern computational methods can provide researchers with a high level of insight into such aromaticity, but identifying the most appropriate method for assessing a specific system can prove difficult. Aromaticity: Modern Computational Methods and Applications reviews the latest state-of-the-art computational methods in this field and discusses their applicability for evaluating the aromaticity of a system. In addition to covering aromaticity for typical organic molecules, this volume also explores systems possessing transition metals in their structures, macrocycles and even transition structures. The influence of the aromaticity on the properties of these species (including the structure, magnetic properties and reactivity) is highlighted, along with potential applications in fields including materials science and medicinal chemistry. Finally, the controversial and fuzzy nature of aromaticity as a concept is discusses, providing the basis for an updated and more comprehensive definition of this concept. Drawing on the knowledge of an international team of experts, Aromaticity: Modern Computational Methods and Applications is a unique guide for anyone researching, studying or applying principles of aromaticity in their work, from computational and organic chemists to pharmaceutical and materials scientists.  Reviews a range of computational methods to assess the aromatic nature of different compounds, helping readers select the most useful tool for the system they are studyingPresents a complete guide to the key concepts and fundamental principles of aromaticityProvides guidance on identifying which variables should be modified to tune the properties of an aromatic system for different potential applications INDICE: 1. Introduction to Aromaticity and current approaches2. Aromaticity in all-metal systems / the AdNDP method3. Aromaticity and non-covalent interactions4. Molecular orbital picture of aromaticity5. Aromaticity in porphyrins and related species6. Hyperaromaticity / aromaticity in metallacycles7. Modern magnetic methods / the shielding cone method8. Excited state aromaticity9. Magnetic properties associated with aromaticity / NICS method10. Aromaticity in macrocyclic polyradicaloids11. Conceptual DFT and aromaticity12. Aromaticity in clusters13. Bozarine and other inorganic rings

• ISBN: 978-0-12-822723-7
• Editorial: Elsevier
• Encuadernacion: Rústica
• Páginas: 350
• Fecha Publicación: 01/05/2021
• Nº Volúmenes: 1
• Idioma: Inglés