Aromaticity: Modern Computational Methods and Applications

Aromaticity: Modern Computational Methods and Applications is a comprehensive guide to evaluating the aromaticity of molecular systems and its influence on their properties. It discusses state-of-the-art computational methods for assessing aromaticity in various types of systems, including organic molecules, transition metals, macrocycles, and transition structures. The book highlights the importance of aromaticity in understanding the structure, magnetic properties, and reactivity of these species and their potential applications in materials science and medicinal chemistry. It also addresses the controversial and fuzzy nature of aromaticity and proposes an updated definition for this concept.

Format: Paperback / softback
Length: 516 pages
Publication date: 14 May 2021
Publisher: Elsevier Science Publishing Co Inc

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.

The concept of aromaticity is fundamental in organic chemistry and plays a crucial role in understanding the behavior and properties of molecules. Aromatic compounds are those that possess a specific molecular structure characterized by a ring of atoms known as a benzene ring. This structure is responsible for the characteristic aromatic properties of these compounds, such as their high melting and boiling points, color, and often pleasant odor.

The aromaticity of a molecular system can be evaluated using various computational methods. These methods involve the use of mathematical models and algorithms to simulate the electronic structure and chemical properties of the system. By analyzing the electronic properties of the system, researchers can identify the presence of aromatic features, such as delocalization of electrons, which is a key characteristic of aromatic compounds.

One of the most commonly used computational methods for evaluating aromaticity is the Hartree-Fock method. This method is based on the quantum mechanics principles and provides a good approximation of the electronic structure of molecules. It can be used to study a wide range of molecular systems, including organic compounds, transition metals, and even complex molecules such as proteins.

Another popular computational method for evaluating aromaticity is the density functional theory (DFT) method. DFT is a type of quantum mechanics method that uses a set of functional equations to describe the electronic structure of a molecule. It is particularly useful for studying the electronic properties of molecules that contain transition metals, as it can accurately describe the interactions between electrons and metal atoms.

In addition to these computational methods, there are other experimental techniques that can be used to evaluate the aromaticity of a molecular system. These techniques include spectroscopic analysis, such as infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy, which can provide information about the electronic structure and chemical properties of molecules.

Once the aromaticity of a molecular system has been evaluated, it can have a significant influence on its properties. For example, aromatic compounds are often more stable than non-aromatic compounds, as the delocalization of electrons in the benzene ring provides a stabilizing effect. This stability can be useful in various applications, such as in the development of new materials and pharmaceuticals.

Furthermore, the aromaticity of a molecular system can affect its reactivity. Aromatic compounds are often more reactive than non-aromatic compounds, as the delocalization of electrons in the benzene ring allows for easier electron transfer between atoms. This reactivity can be exploited in various chemical reactions, such as the synthesis of organic compounds and the development of new catalysts.

In conclusion, 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. By drawing on the knowledge of an international team of experts, Aromaticity: Modern Computational Methods and Applications provides a unique guide to anyone researching, studying, or applying principles of aromaticity in their work, from computational and organic chemists to pharmaceutical and materials scientists.

Weight: 820g
Dimension: 229 x 152 (mm)
ISBN-13: 9780128227237