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Aromaticity: Modern Computational Methods and Applications reviews 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 discussed.
Drawing on the knowledge of an international team of experts, this unique guide is ideal 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 studying
- Presents a complete guide to the key concepts and fundamental principles of aromaticity
- Provides guidance on identifying which variables should be modified to tune the properties of an aromatic system for different potential applications
Computational and organic chemists, researchers interested in aromaticity, experimental chemists working on aromatic compounds, and materials scientists
- Introduction to Aromaticity and current approaches
2. Aromaticity in all-metal systems / the AdNDP method
3. Aromaticity and non-covalent interactions
4. Molecular orbital picture of aromaticity
5. Aromaticity in porphyrins and related species
6. Hyperaromaticity / aromaticity in metallacycles
7. Modern magnetic methods / the shielding cone method
8. Excited state aromaticity
9. Magnetic properties associated with aromaticity / NICS method
10. Aromaticity in macrocyclic polyradicaloids
11. Conceptual DFT and aromaticity
12. Aromaticity in clusters
13. Bozarine and other inorganic rings
- No. of pages:
- © Elsevier 2021
- 1st May 2021
- Paperback ISBN:
Dr. Israel Fernandez is a Professor in the Chemistry Department at Complutense University of Madrid, Madrid, Spain. His expertise is in the development of transition metal--‐ catalyzed transformations towards the synthesis of new species (especially heterocyclic compounds), as well as in the study of the reaction mechanisms and bonding situation of key intermediates involved in these transformations. Together with Dr. Daniel Sole he has published several papers on palladium-catalyzed C–H activation, α-arylation and palladium-catalyzed nucleophilic addition reactions.
Department of Organic Chemistry, Complutense University of Madrid, Madrid, Spain
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