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Aromaticity


Aromaticity
  • Author : Israel Fernandez
  • Publisher : Elsevier
  • Release : 2021-05-15
  • ISBN : 0128227230
  • Language : En, Es, Fr & De
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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

Aromaticity


Aromaticity
  • Author : Peter J. Garratt
  • Publisher : Wiley-Interscience
  • Release : 1986-04-25
  • ISBN : UOM:39015016100581
  • Language : En, Es, Fr & De
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Examines aromaticity through the historical and conceptual framework of simple molecular orbital theory. This approach is unique in that theoretical considerations are integrated with experimental observations. The criteria for aromatic, antiaromatic and nonaromatic compounds are discussed in with reference to benzene, cyclobutadiene and cyclooctatetraene. Also includes a chapter on the likely classes of aromatic compounds.

Aromaticity and Antiaromaticity


Aromaticity and Antiaromaticity
  • Author : Miquel Solà
  • Publisher : Wiley
  • Release : 2021-02-08
  • ISBN : 1119085896
  • Language : En, Es, Fr & De
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A comprehensive review of the essential characteristics and properties of aromaticity, written by leaders of the field Aromaticity and Antiaromaticity: Concepts and Applications offers an authoritative guide that examines the geometrical, electronic, magnetic, thermodynamic characteristics and reactivity properties of aromaticity and provides insight into its nature. Whilst the concept of aromaticity has been known for nearly two centuries, there was no way to accurately measure it nor a theoretical formula to calculate it. The book offers a detailed review of the evolution of aromaticity, from benzene to atomic clusters. The authors, noted experts in the field, explore the new global criteria used to evaluate aromaticity, including the Nucleus Independent Chemical Shift (NICS) index and the electronic indices based on electronic properties. They discuss the inorganic aromatic compounds developed in this century, which induce new concepts like multifold aromaticity. This volume also includes information on the three-dimensional aromaticity found in fullerenes and nanotubes, excited state aromaticity, and the Möbius aromaticity present in some annulenes. This important resource: Contains a comprehensive review of all important aspects of aromaticity, including characteristics, evaluation indexes, reactivity, structural models and three-dimensional aromaticity Offers a review of the evolution of aromaticity, from benzene to atomic clusters Reviews the most recent developments in the field Presents information from leading experts who have made valuable advances in the theoretical understanding of aromaticity Written for graduate students, researchers and academics specializing in aromaticity, organometallic chemistry and computational chemistry, Aromaticity and Antiaromaticity: Concepts and Applications is the most authoritative guide to the characteristics and latest advances in the fields.

Aromaticity and Metal Clusters


Aromaticity and Metal Clusters
  • Author : Pratim Kumar Chattaraj
  • Publisher : CRC Press
  • Release : 2010-10-15
  • ISBN : 1439813353
  • Language : En, Es, Fr & De
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Metal clusters, an intermediate state between molecules and the extended solid, show peculiar bonding and reactivity patterns. Their significance is critical to many areas, including air pollution, interstellar matter, clay minerals, photography, catalysis, quantum dots, and virus crystals. In Aromaticity and Metal Clusters, dozens of international experts explore not only the basic aspects of aromaticity, but also the structures, properties, reactivity, stability, and other consequences of the aromaticity of a variety of metal clusters. Although the concept of aromaticity has been known for nearly two centuries, there is no way to measure it experimentally and no theoretical formula to calculate it. In order to gain insight into its exact nature, the authors of this volume examine various indirect characteristics such as geometrical, electronic, magnetic, thermodynamic, and reactivity considerations. The book begins by discussing the evolution of aromaticity from benzene to atomic clusters. Next, more specialized chapters focus on areas of significant interest. Topics discussed include: Computational studies on molecules with unusual aromaticity Electronic shells and magnetism in small metal clusters A density functional investigation on the structures, energetics, and properties of sodium clusters through electrostatic guidelines and molecular tailoring The correlation between electron delocalization and ring currents in all metallic aromatic compounds Phenomenological shell model and aromaticity in metal clusters Rationalizing the aromaticity indexes used to describe the aromatic behavior of metal clusters 5f orbital successive aromatic and antiaromatic zones in triangular uranium cluster chemistry This collection of diverse contributions, composed of the work of scientists worldwide, is destined to not only answer puzzling questions about the nature of aromaticity, but also to provoke further inquiry in the minds of researchers.

Aromaticity in Heterocyclic Compounds


Aromaticity in Heterocyclic Compounds
  • Author : Tadeusz Marek Krygowski
  • Publisher : Springer Science & Business Media
  • Release : 2009-01-30
  • ISBN : 9783540683292
  • Language : En, Es, Fr & De
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Heterocyclic chemistry is the biggest branch of chemistry covering two-thirds of the chemical literature. Aromaticity in Heterocyclic Compounds covers hot topics of frontier research summarized by reputed scientists in the field.