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Predicting Reactivity with a General-purpose Reactivity Indicator by Yoshio Barrera; James S.M. Anderson is a book available to read on EtoBox.

What is Predicting Reactivity with a General-purpose Reactivity Indicator about?

Since the discovery of quantum mechanics, many qualitative and quantitative methods have been applied to chemistry to predict how and whether a reaction will take place. Starting with one of the most straightforward and powerful concepts, the Lewis-dot structures, which come from some of the old quantum mechanical concepts [1], several concepts followed including those derived from molecular orbital theory [2], ligand field splitting [3], electronegativity rules , and one of the most popular methods of reactivity prediction, frontier molecular orbital theory (FMO) [2], now pervade the language of chemistry. Unfortunately, the most useful models for quantitative studies are often very approximate and only yield qualitative assessments. Although valence-bond theory is in principle exact, the most useful models for qualitative descriptions use only a few resonance structures, whereas thousands of resonance structures are required for quantitative accuracy. Similarly, qualitative applications of molecular orbital (MO) theory are usually based on single-determinant wave functions suggesting that the simplest MO-based arguments are suspect when the wave function of the system has a signi

Author

Yoshio Barrera; James S.M. Anderson

Publisher

Elsevier - Health Sciences Division

Published

2023

Language

EN

ISBN

9780323906289

Subjects

Science, Chemistry, Stem