Aromaticity: Modern Computational Methods and Applications

ISBN-13: 9780128227237 / Angielski / Miękka / 2021 / 516 str.

Israel Fernandez

Spis treści

1. Aromaticity in molecules and transition structures: from atomic and molecular orbitals to simple ring current models 2. Overview of the computational methods to assess aromaticity 3. Molecular geometry as a source of electronic structure of p-electron systems and their physicochemical properties 4. NICS-nucleus-independent chemical shift 5. Current density, current-density pathways, and molecular aromaticity 6. Quantifying aromaticity according to the energetic criterion 7. Aromaticity descriptors based on electron delocalization 8. The electron density of delocalized bonds (EDDBs) as a measure of local and global aromaticity 9. Conceptual density functional theory and aromaticity 10. Antiaromatic compounds: a brief history, applications, and the many ways they escape antiaromaticity 11. Cycloaromatization reactions 12. Baird aromaticity in excited states and open-shell ground states 13. Global aromaticity in 2D macrocyclic polyradicaloids and 3D fully conjugated molecular cages 14. Spherical aromaticity in inorganic chemistry

O autorze

Dr. Israel Fernandez (Madrid, 1977) studied Chemistry at the Universidad Complutense de Madrid (UCM). After obtaining his PhD degree (with honors) under the supervision of Prof. M. A. Sierra, he joined the Theoretical and Computational Chemistry group of Prof. G. Frenking at the Philipps-Universität Marburg as a postdoctoral researcher. He received several awards including the Julián Sanz del Río award and the Barluenga's medal. At present, he is Profesor Titular at the UCM. His current research is focused on both the bonding situation of organic and organometallic compounds and their reactivity.