Computational Organometallic Chemistry: 1st Edition (Hardback) book cover

Computational Organometallic Chemistry

1st Edition

By Thomas R. Cundari

CRC Press

448 pages

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Hardback: 9780824704780
pub: 2001-03-16
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Description

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.

Reviews

". . .fills a gap in the literature by covering a broad range of topics. . ..will be useful at the graduate level and to everyone with some knowledge of computational methods. . .. . . .should and will fulfil an important goal: to make computational studies part of everyday life."

---Perkin Transactions 1

". . .takes an interesting approach that brings together pedagogical reviews on important topics. . ..will be useful at the graduate level and to everyone with some knowledge of computational methods."

---Perkin Transactions 1

". . .carefully written with a general audience in mind. . ..highly recommend[ed]. "

---Journal of the American Chemical Society

". . .gives a good overview of the many different methods and their particular advantages, as well as identifying problems that still remain to be solved."

---Angewandte Chemie

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.

Subject Categories

BISAC Subject Codes/Headings:
SCI013030
SCIENCE / Chemistry / Inorganic
SCI013050
SCIENCE / Chemistry / Physical & Theoretical