Computational Organometallic Chemistry

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Overview

This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis.

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Editorial Reviews

Journal of the American Chemical Society
...carefully written with a general audience in mind....highly recommend[ed].
Booknews
For graduate and upper-class undergraduate students, chemists from the US, Europe, and Japan discuss the challenges in reliable modeling in organometallic chemistry and strategies for addressing those challenges. They explain techniques and survey applications in catalysis, medicine, organic synthesis, actinide chemistry, and other fields. Their topics include a recipe for an organometallic force field, quantitative considerations of steric effects through hybrid quantum mechanics or molecular mechanics methods, titanium chemistry, spin-forbidden reactions in transition metal chemistry, and main group half-sandwich and full-sandwich metallocenes. Annotation c. Book News, Inc., Portland, OR (booknews.com)
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Product Details

  • ISBN-13: 9780824704780
  • Publisher: CRC Press
  • Publication date: 3/28/2001
  • Pages: 448
  • Product dimensions: 7.25 (w) x 10.25 (h) x 2.00 (d)

Table of Contents

Introduction: computational organometallic chemistry. Methods: molecular mechanics-based methods; quantum methods; hybrid methods. Applications: organic/medicinal chemistry; catalysis; transition metal chemistry; F-element chemistry; main group chemistry.

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