Overview of the computational methods to assess aromaticity

Resumo

Aromaticity is an essential concept in chemistry that however suffers from the lack of an accurate and well-established definition. This, and the fact that both aromaticity and most of the parameters employed to quantify it are physically nonobservables have fueled the inception of a diverse range of methodologies that claim to measure this important magnitude. Some have declined due to their limited applicability or simply because better and more reliable options have appeared over time or even because their application is more complex than other alternatives, or they are not as widely available in generalistic programs, but there are still a wide variety of methods that rely on different hypothesis and which are commonly employed in theoretical studies. A selection of popular methods is hereby described in the format of a quickstart guide. For the interested reader willing to gain deeper insight in any of these methodologies, original references are provided and some of these methods are also discussed in great detail within the chapters of this book.