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Computational chemistry

Author: Rudi van Eldik; Ralph Puchta
Publisher: Cambridge, MA : Academic Press, an imprint of Elsevier, [2019] ©2019
Series: Advances in inorganic chemistry, v. 73.
Edition/Format:   eBook : Document : English : First editionView all editions and formats
Summary:
'Computational Chemistry,' Volume 73 in the Advances in Inorganic Chemistry series, presents timely and informative summaries on current progress in a variety of subject areas. This acclaimed serial features reviews written by experts in the field, serving as an indispensable reference to advanced researchers that empowers readers to pursue new developments in each field. Users will find this to be a comprehensive  Read more...
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Genre/Form: Electronic books
Additional Physical Format: (OCoLC)1047812760
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Rudi van Eldik; Ralph Puchta
ISBN: 9780128157299 0128157291
OCLC Number: 1087502679
Description: 1 online resource.
Contents: Front Cover; Computational Chemistry; Copyright; Contents; Contributors; Preface; Feature Article; Chapter One: Metal-metal interactions in binuclear cyclopentadienylmetal carbonyls: Extending insight from experimental w ...; 1. Introduction; 2. Theoretical methods; 3. Binuclear cyclopentadienylmetal carbonyls of d-block metals; 4. Binuclear cyclopentadienylmetal carbonyls of the f-block metals; 5. Summary and outlook; Acknowledgment; References; Chapter Two: Novel aspects of element-element bonds in main group chemistry; 1. Introduction; 1.1. Dative and electron-sharing bonds 1.2. Donor-acceptor complexes of main group compounds2. Beryllium complexes; 3. Group 14 compounds; 3.1. Complexes C2L2 (L=NHC, cAAC); 3.2. Complexes (E)L2 (E=C-Sn); 3.3. Complexes (SiC)L2 (L=NHC, PMe3); 3.4. Complexes E2H2L2 (E=C, Si); 4. Group 15 compounds; 5. Summary; References; Chapter Three: The beryllium bond; 1. Introduction; 1.1. The beryllium atom; 1.2. The Be2 molecule (beryllium dimer); 1.3. The Be3 molecule (beryllium trimer); 1.4. Beryllium clusters (Ben, n3); 1.5. Other BeBe bonds; 2. Organoberyllium compounds; 3. The beryllium bond; 3.1. Definition; 3.2. Binary complexes 3.3. BeBond characteristics3.4. BeBond effect on acidity/basicity; 3.5. BeBond effect on reactivity; 3.6. Cooperativity in BeBond complexes; 4. Conclusions and outlook; Acknowledgments; References; Chapter Four: Cation affinities throughout the periodic table; 1. Introduction; 2. Energy decomposition analyses (EDA); 3. Proton affinities of maingroup-element hydrides; 3.1. Benchmarking and validation of DFT; 3.2. Proton affinities of anionic maingroup-element hydrides in the gas phase and in water; 3.3. Proton affinities of neutral maingroup-element hydrides in the gas phase and in water 3.4. Methyl-substituent effects on proton affinities4. Alkyl cation affinities of maingroup-element hydrides; 4.1. ACA trends across the periodic table in the gas phase; 4.2. Variation of the alkyl cations; 4.3. Methyl-substituent effects on tert-butyl cation affinities; 4.4. Effect of dispersion corrections; 5. Alkali metal cation affinities of anionic maingroup-element hydrides; 5.1. AMCA trends across the periodic table in the gas phase; 5.2. Comparison of proton, alkyl and alkali metal cations; 6. Conclusions and outlook; Acknowledgments; References Chapter Five: Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings1. Introduction; 2. Quantum chemical calculations; 3. Interaction energy calculations of stacking between benzene and metal chelate rings; 3.1. Interaction energy calculations of stacking between benzene and acac type metal chelate rings; 3.2. Interaction energy calculations of stacking between benzene and nickel bis(dithiolene) chelate rings; 4. Stacking interactions between two chelate rings; 4.1. Stacking interactions between two acac type metal chelate rings
Series Title: Advances in inorganic chemistry, v. 73.
Responsibility: Rudi van Eldik, Ralph Puchta.

Abstract:

'Computational Chemistry,' Volume 73 in the Advances in Inorganic Chemistry series, presents timely and informative summaries on current progress in a variety of subject areas. This acclaimed serial features reviews written by experts in the field, serving as an indispensable reference to advanced researchers that empowers readers to pursue new developments in each field. Users will find this to be a comprehensive overview of recent findings and trends from the last decade that covers various kinds of inorganic topics, from theoretical oriented supramolecular chemistry, to the quest for accurate calculations of spin states in transition metals. Key Features: Features comprehensive reviews on the latest developments in computational studies in inorganic chemistry; Includes contributions from leading experts in the field of inorganic reaction mechanisms; Serves as an indispensable reference to advanced researchers in many related fields. Readership: Chemists interested in classical inorganic chemistry, computational chemists interested in the application of their methods to various kinds of applied inorganic chemistry. --

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