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Aromaticity

Modern Computational Methods and Applications

1st Edition - May 14, 2021

Editor: Israel Fernandez

Language: English
Paperback ISBN:
9 7 8 - 0 - 1 2 - 8 2 2 7 2 3 - 7
eBook ISBN:
9 7 8 - 0 - 1 2 - 8 2 2 7 4 3 - 5

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 co… Read more

Aromaticity

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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.