The Organic Chemist's Guide to Computation and Theory

An essential guide developed especially for synthetic chemists Theoretical methods and computational tools are increasingly used in modern organic chemistry to understand molecular structures and properties or to design new experiments. So, naturally, chemists will want to know more about computational chemistry and the benefits it provides for their crucial work. The Organic Chemist's Guide to Computation and Theory was written to guide these chemists in using theoretical concepts and computational chemistry tools to predict molecular structures and properties, elucidate reaction mechanisms, or analyze spectra. A range of useful topics are described, including: aromaticity, nucleophilicity, electrophilicity, hard and soft bases, and chiroptic properties. Also addressed are UV-visible, IR-, or NMR spectra; reactive intermediates; pericyclic and photochemical reactions; organometallic catalysts; organocatalysis; and enzyme catalysis. Additionally, the book covers organic materials such as graphene, polymers, nanoparticles, and quantitative structure-activity relationships. Case studies throughout the book illustrate key points. They also demonstrate the power of computational chemistry to solve problems and questions that arise during experimental work. Helps researchers to find solutions by providing descriptions of key theoretical chemistry concepts, useful tools, and case studies * Shares insight from two leaders in the field who have extensive expertise in applied computational organic chemistry * Features an appendix on good practices in reporting computational results, as well as commonly used notations and formats This guide is valuable for both theoreticians and experimentalists, and it encourages collaboration between them. Those working in the fields of organic chemistry, computational chemistry, physical chemistry, medicinal chemistry, and materials science can look to its pages for support in the work they do every day.