The Organic Chemist's Guide to Computation and Theory

Written by two leaders in the field with vast expertise in applied computational organic chemistry, this textbook provides those organic chemists unfamiliar with the topic with useful theoretical concepts and computational tools for predicting molecular structures and properties, as well as elucidating reaction mechanisms and analyzing spectra. Throughout the book the authors discuss case studies in order to illustrate key points and to emphasize the capabilities of computational chemistry to solve problems and questions posed by the experimental work. They also include a unique appendix on good practices in reporting computational results as well as commonly used notations and formats. Aimed at facilitating dialog between theoreticians and experimentalists, this is a valuable guide for graduates and researchers working in the field of organic chemistry, computational chemistry, physical chemistry, and medicinal chemistry as well as materials science.