Aromaticity
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Aromaticity And Antiaromaticity
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Author : Miquel Solà
language : en
Publisher: John Wiley & Sons
Release Date : 2022-10-14
Aromaticity And Antiaromaticity written by Miquel Solà and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-10-14 with Science categories.
Aromaticity and Antiaromaticity A comprehensive review of the science of aromaticity, as well as its evolution, from benzene to atomic clusters In Aromaticity and Antiaromaticity: Concepts and Applications, a team of accomplished chemists delivers a comprehensive exploration of the evolution and critical aspects of aromaticity. The book examines the new global criteria used to evaluate aromaticity, including the Nucleus Independent Chemical Shift (NICS) index and the electronic indices based on electronic properties. Additional discussions of inorganic aromatic compounds developed in this century, which give rise to new concepts like multifold aromaticity, are included. Three-dimensional aromaticity found in fullerenes and nanotubes, Möbius aromaticity present in some annulenes, and excited state aromaticity are explored as well. This volume explores the geometrical, electronic, magnetic, and thermodynamic characteristics of aromatic and antiaromatic compounds and their reactivity properties. It also provides: A thorough historical overview of aromaticity, as well as simple electronic and structural models Comprehensive explorations of organic and inorganic aromatic compounds, concepts of stability and reactivity, and geometric, energetic, magnetic, and electronic criteria of descriptors of aromaticity Practical discussions of heteroaromaticity, as well as Möbius aromaticity and excited state aromaticity In-depth examinations of sigma, pi, delta, and phi aromaticity Perfect for graduate students, researchers, and academics interested in aromaticity, organometallic chemistry, and computational chemistry, Aromaticity and Antiaromaticity: Concepts and Applications will also earn a place in the libraries of professionals and researchers working in organic, inorganic, and physical chemistry.
Aromaticity
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Author : Israel Fernandez
language : en
Publisher: Elsevier
Release Date : 2021-05-16
Aromaticity written by Israel Fernandez and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-05-16 with Science categories.
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 discussed, 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 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
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Author : Peter J. Garratt
language : en
Publisher: Wiley-Interscience
Release Date : 1986-04-25
Aromaticity written by Peter J. Garratt and has been published by Wiley-Interscience this book supported file pdf, txt, epub, kindle and other format this book has been release on 1986-04-25 with Science categories.
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 Metal Clusters
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Author : Pratim Kumar Chattaraj
language : en
Publisher: CRC Press
Release Date : 2010-10-15
Aromaticity And Metal Clusters written by Pratim Kumar Chattaraj and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-10-15 with Science categories.
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
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Author : Tadeusz Marek Krygowski
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-01-30
Aromaticity In Heterocyclic Compounds written by Tadeusz Marek Krygowski and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-01-30 with Science categories.
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.
Aromatic Character And Aromaticity
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Author : G. M. Badger
language : en
Publisher: Cambridge University Press
Release Date : 1969-01-02
Aromatic Character And Aromaticity written by G. M. Badger and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1969-01-02 with Science categories.
Originally published in 1969, this book analyses the special properties of benzene and its derivatives, which give them their distinct aromatic character. The text first discusses the structure of benzene, including the light shed on it by physical methods and wave mechanics, and the structure of polycyclic benzenoid hydrocarbons and heterocyclic aromatic compounds. Aromaticity is defined as a function of the electronic structure of the molecule or ion in question and it is shown that this has important consequences in respect of bond lengths, resonance energies, electronic absorption spectra and induced ring currents. Final chapters discuss how far aromatic character and aromaticity are associated with non-benzenoid hydrocarbons and with more complex systems.
Aromaticity And Other Conjugation Effects
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Author : Rolf Gleiter
language : en
Publisher: John Wiley & Sons
Release Date : 2012-09-24
Aromaticity And Other Conjugation Effects written by Rolf Gleiter and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-09-24 with Science categories.
The authors provide an excellent overview of conjugation effects in organic chemistry within and between Pi systems. Besides various aspects of aromaticity one finds detailed discussions of homo-, spiroand hyperconjugation as well as effects of through-space and throughbond interactions. These effects are presented on the basis of experimental results and are analyzed by the use of qualitative arguments of perturbation theory and from a comparison with results from high level ab initio calculations. This book is a must-have for bachelor students from the second year on, master and PhD students of chemistry. Also students in science such as physics, biology and medicine will benefit from the concepts described in the book. Furthermore, chemists in research and development will be grateful to find here an overview of conjugation effects allowing to understand the structures, the dynamics and the reactivity of molecules.
Aromaticity
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Author : Marcos Mandado
language : en
Publisher:
Release Date : 2008
Aromaticity written by Marcos Mandado and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Aromaticity (Chemistry) categories.
Aromaticity is among the most frequently used concepts in the chemical literature. Nevertheless, it has to be stressed that aromaticity is not an observable that could be directly obtained from molecular wave function. So, it remains as a controversial concept and its physical origin is still being debated. This has lead to multiple ways for assessing the aromatic or anti-aromatic character of molecules. Thus, several indices of aromaticity have been proposed throughout the literature. It is well-known that aromaticity is strongly related to the electron delocalisation of the electrons along all the centres of the ring. The introduction of the n-order density matrix, and development of n-centre delocalisation indices (n-DIs), has provided a quantitative tool to measure electron delocalisation within a certain ring. Therefore, n-DIs can be regarded as a promising way to determine the actual role played by electron delocalisation in aromaticity. n-DIs are found to be in line with most of the qualitative trends predicted by the harmonic oscillator model of aromaticity indices, HOMAs, aromaticity indices derived from the Chemical Graph Theory, properties of the ring critical points, and circuit resonance energies. It has to be noticed that the direct comparison of n-DIs computed for rings with a different number of centers does not provide a picture of relative aromatic stabilisation. In fact, aromatic stabilisation does not only depend on the extension of the electron delocalisation over the n centres, but also on the number of centres. n-DIs dependence on the number of centres and electrons in a ring prevents to use their direct comparison as a measure of aromatic stabilisation unless an appropriate scaling is applied. Effective Scaled Electron Delocalisation indices, ESED, have been developed for comparing the total aromaticity of polyaromatic hydrocarbons. n-DIs exhibit very different behaviour for aromatic and antiaromatic hydrocarbons. Thus, an aromatic compound is one whose multicenter electron delocalisation is larger than that of the corresponding linear structure, whereas an antiaromatic compound is one where the multi-centre electron delocalisation is smaller than that of the linear molecule. Those compounds that display very small differences between linear and cyclic structures may be called non-aromatic. n-DIs are also found as a promising tool to study the aromaticity of transition states in concerted processes. This book also reports on its application to the study of the aromaticity in all metal compounds.
Aromaticity And Antiaromaticity
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Author : Vladimir I. Minkin
language : en
Publisher: Wiley-Interscience
Release Date : 1994-04-14
Aromaticity And Antiaromaticity written by Vladimir I. Minkin and has been published by Wiley-Interscience this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994-04-14 with Science categories.
Designed to assist chemists in integrating the results of calculations on molecules and ions into their general body of chemical knowledge. Contains recent contributions from theoretical and computational chemistry to the development of the concept of aromaticity (antiaromaticity) and its expansion into new areas such as organometallic and cluster compounds and three-dimensional structures. Updates the modern status of aromaticity and covers basic principles and experimental applications.
Facts And Theories Of Aromaticity
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Author : David Lewis (Ph.D.)
language : en
Publisher:
Release Date : 1975
Facts And Theories Of Aromaticity written by David Lewis (Ph.D.) and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1975 with Science categories.