Title:	Computational Studies in Organometallic Chemistry
Authors:	N.M.S. Almeida F.M. Bickelhaupt K.J.T. Carr O. Eisenstein D.H. Ess S.J. Gustafson J. Jover C.R. King Z. Lin A. Lledo D. McKay R.G. McKinlay C.L. McMullin M.J. Paterson L. Perrin G. Ujaque P. Vidossich L.P. Wolters Macgregor, Stuart A. Eisenstein, Odile
Keywords:	Computational Studies in Organometallic Chemistry
Issue Date:	2016
Publisher:	Springer
Description:	In compiling this volume Computational Studies in Organometallic Chemistry, we have invited seven contributions that showcase how state-of-the-art quantum meth- ods can address practical problems in molecular inorganic chemistry and provide insights into the factors that underpin the behaviour of these systems. In the first chapter Perrin, Carr, McKay, McMullin, Macgregor and Eisenstein present a description of current practices for the exploration of reaction mechanisms. This is further illustrated by Lin’s chapter on the structure and reactivity of boryl complexes. Jover and Maseras then describe the use of QM/MM methods in modelling selectivity, and Vidossich, Lledo ´s and Ujaque detail how molecular dynamic simulations have been applied in this area. Almeida, McKinlay and Paterson describe what is now possible in modelling excited states and associated reactivity. Tools to understand the origin of energy barriers are the focus of the chapters presented by Wolters and Bickelhaupt who outline the energy decomposi- tion analysis (EDA) approach, while King, Gustafon and Ess apply this technique to the topic of C–H activation.
URI:	http://10.6.20.12:80/handle/123456789/76944
ISBN:	978-3-319-31638-3
Appears in Collections:	Chemistry

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