{"product_id":"aromaticity-modern-computational-methods-and-applications-paperback-9780128227237","title":"Aromaticity; Modern Computational Methods and Applications (Paperback) 9780128227237","description":"\u003cfont face=\"Georgia\"\u003e\r\n\u003cp\u003e\u003cfont size=\"6\"\u003eAromaticity\u003c\/font\u003e\u003cbr\u003e\r\n\u003cfont size=\"5\"\u003eModern Computational Methods and Applications\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cem\u003eAn insightful guide on the latest computational tools and approaches for modeling, predicting and manipulating aromaticity in chemical structures\u003c\/em\u003e\u003c\/p\u003e\r\n\r\n\r\n\u003cp\u003e\u003cfont size=\"4\"\u003eIsrael Fernandez (Edited by)\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e9780128227237\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003ePaperback, published 14 May 2021\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e516 pages, 150 illustrations (50 in full color)\u003cbr\u003e22.9 x 15.1 x 3.2 cm, 0.81 kg\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\r\n\r\n\r\n\u003cp align=\"justify\"\u003e\u003cstrong\u003e\u003cfont size=\"3\"\u003e\u003cp\u003eEvaluating 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. \u003ci\u003eAromaticity: Modern Computational Methods and Applications \u003c\/i\u003ereviews the latest state-of-the-art computational methods in this field and discusses their applicability for evaluating the aromaticity of a system. \u003c\/p\u003e  \u003cp\u003eIn 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, providing the basis for an updated and more comprehensive definition of this concept. \u003c\/p\u003e  \u003cp\u003eDrawing on the knowledge of an international team of experts, \u003ci\u003eAromaticity: Modern Computational Methods and Applications \u003c\/i\u003eis 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.\u003c\/p\u003e\u003c\/font\u003e\u003c\/strong\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e\u003cp\u003e1. 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\u003c\/p\u003e\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eSubject Areas: Physical chemistry [\u003ca title=\"See our other books on Physical chemistry\" href=\"https:\/\/freshlyprintedbooks.co.uk\/search?q=%22Physical%20chemistry%20%5BPNR%5D%22\"\u003ePNR\u003c\/a\u003e]\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\u003c\/font\u003e","brand":"Freshly Printed Books","offers":[{"title":"Default Title","offer_id":46650292764952,"sku":"9780128227237","price":147.99,"currency_code":"GBP","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0730\/2037\/5320\/products\/9780128227237.jpg?v=1694107306","url":"https:\/\/freshlyprintedbooks.co.uk\/products\/aromaticity-modern-computational-methods-and-applications-paperback-9780128227237","provider":"Freshly Printed Books","version":"1.0","type":"link"}