How computational modeling can solve problems in chemistry

IMAGE

Credit: World Scientific

What practical advice would students and practitioners need when conducting studies in applied theoretical organic chemistry? How can computational chemistry empower the assignment of complex structures, the characterization of organic reaction mechanisms, the rationalization of selectivity and the design of new reactions and catalysts? What are the approaches and tools that can be used by those interested in using computational chemistry to predict and rationalize the structures and reactivity of organic molecules?

Applied Theoretical Organic Chemistry, edited by Dean Tantillo, brings together leaders in the field to provide concrete answers to these questions. It discusses general approaches to the computational modelling of organic reactions, as well as some caveats and concerns that the student or practitioner should be aware of. It also includes a brief history of applied theoretical organic chemistry, as well as more specific information on the use of modern tools for treating solvation, conformational searching, NMR prediction, orbital effects, acidity/basicity, intermolecular interactions, isotope effects, reaction coordinates and non-statistical dynamic effects. The applications of these tools to organometallic, photochemical and stereoselective organic reactions are also highlighted. This book also gives practical advice on how to use the above techniques.

As computational chemistry becomes an increasingly powerful tool in the world of organic chemistry, it becomes ever more important that students and practitioners understand the benefits and limitations of applying computational methods to organic molecules and their reactions. This book aims to educate these students and practitioners in the use of these methods, thus contributing to the development of the field.

This is a book that will hopefully find use by theoreticians wanting to help and inspire experimentalists and experimentalists whose research may be enhanced by theoretical models.

This book retails for US$188 / £165 at major bookstores and online. To know more about the book visit http://www.worldscientific.com/worldscibooks/10.1142/Q0119.

###

About The Author/Editor

Dean Tantillo applies the tools of theoretical chemistry to problems in mechanistic bioorganic chemistry, chemical biology, organic and organometallic reactions of synthetic relevance, and natural products biosynthesis and structure elucidation. He is also working to help make Applied Theoretical Chemistry research accessible to blind and visually impaired students. Dean received an A.B. degree in Chemistry in 1995 from Harvard University and a Ph.D. in 2000 from UCLA. After receiving his Ph.D., he moved to Cornell University, where he carried out post- doctoral research. He joined the faculty at UC Davis in 2003, where he is now a Professor of Chemistry.

About World Scientific Publishing Co.

World Scientific Publishing is a leading independent publisher of books and journals for the scholarly, research, professional and educational communities. The company publishes about 600 books and 130 journals in various fields annually. World Scientific collaborates with prestigious organisations like the Nobel Foundation and US National Academies Press to bring high quality academic and professional content to researchers and academics worldwide. To find out more about World Scientific, please visit http://www.worldscientific.com.

For more information, contact Amanda at [email protected]

Media Contact

Amanda Yun
[email protected]
@worldscientific

http://www.worldscientific.com

Original Source

https://www.worldscientific.com/page/pressroom/2018-04-23-01

Comments
%d bloggers like this: