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Aromaticity : Exploring Basic Chemical Concepts with the Quantum Theory of Atoms in Molecules by Marcos Mandado; María J. González Moa; Ricardo A. Mosquera is a nonfiction available to read on EtoBox.

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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 antiaromatic 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 delocalization of the electrons along all the centers of the ring. The introduction of the n-order density matrix, and development of n-center delocalization indices (n-DIs), has provided a quantitative tool to measure electron delocalization within a certain ring. Therefore, n-DIs can be regarded as a promising way to determine the actual role played by electron delocalization 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

Who reads Aromaticity : Exploring Basic Chemical Concepts with the Quantum Theory of Atoms in Molecules?

Author

Marcos Mandado; María J. González Moa; Ricardo A. Mosquera

Publisher

Nova Science Publishers, Incorporated

Published

2008

Language

EN

ISBN

9781611228793

Category

nonfiction

Subjects

Science, Chemistry, Stem