Giovanna Scalli Tâmega, Mateus Oliveira Costa, Ariel de Araujo Pereira, Marco Antonio Barbosa Ferreira
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引用次数: 0
Abstract
Advancements in synthetic organic chemistry are closely related to understanding substrate and catalyst reactivities through detailed mechanistic studies. Traditional mechanistic investigations are labor-intensive and rely on experimental kinetic, thermodynamic, and spectroscopic data. Linear free energy relationships (LFERs), exemplified by Hammett relationships, have long facilitated reactivity prediction despite their inherent limitations when using experimental constants or incorporating comprehensive experimental data. Data-driven modeling, which integrates cheminformatics with machine learning, offers powerful tools for predicting and interpreting mechanisms and effectively handling complex reactivities through multiparameter strategies. This review explores selected examples of data-driven strategies for investigating organic reaction mechanisms. It highlights the evolution and application of computational descriptors for mechanistic inference.
期刊介绍：
The Chemical Record (TCR) is a "highlights" journal publishing timely and critical overviews of new developments at the cutting edge of chemistry of interest to a wide audience of chemists (2013 journal impact factor: 5.577). The scope of published reviews includes all areas related to physical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, polymer chemistry, materials chemistry, bioorganic chemistry, biochemistry, biotechnology and medicinal chemistry as well as interdisciplinary fields.
TCR provides carefully selected highlight papers by leading researchers that introduce the author''s own experimental and theoretical results in a framework designed to establish perspectives with earlier and contemporary work and provide a critical review of the present state of the subject. The articles are intended to present concise evaluations of current trends in chemistry research to help chemists gain useful insights into fields outside their specialization and provide experts with summaries of recent key developments.
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