| Description |
1 online resource (xix, 222 pages) : illustrations (some color) |
| Series |
Lecture Notes in Chemistry Series ; v.112 |
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Lecture notes in chemistry ; 112.
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| Contents |
Intro -- Foreword -- Preface -- Acknowledgments -- Contents -- About the Authors -- 1 An Introduction to Electron Localization-Delocalization Matrices -- References -- 2 The Physics of Electron Localization and Delocalization -- 2.1 What do we mean by Electron (De)Localization? -- 2.2 Pauli's Exclusion Principle and the Formation of Localized Electron Pairs -- 2.3 Conclusions -- References -- 3 The Quantum Theory of Atoms in Molecules and Electron Localization and Delocalization -- 3.1 The Electron Density: Introductory Concepts |
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3.2 From the Topography of the Electron Density to the Topology of a Bonded Structure -- 3.3 The Zero-Flux Surface as a Condition for a Well-Defined Quantum Subsystem -- 3.4 Examples of Properties of Atoms in Molecules -- 3.4.1 Examples of Bond Properties -- 3.4.2 Examples of Atomic Properties -- 3.5 Localization of Electrons within and their Delocalization between Atoms in a Molecule -- 3.6 The Delocalization Indices and Chemical Bonding by Example -- 3.6.1 Bonding to Titanium -- 3.6.2 Delocalization Indices and NMR Spin-Spin Coupling Constants |
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3.7 The Electron Localization-Delocalization Matrix (LDM) -- 3.8 The Interacting Quantum Atoms (IQA) Matrix (IQAM) -- 3.9 Closing Remarks -- References -- 4 Localization-Delocalization Matrix Representation of Molecules -- 4.1 Networks, Graphs, and Matrices: General Considerations -- 4.2 The Molecule as an Incomplete Network of Bond Paths -- 4.3 The Molecule as Complete Network of Exchange Channels -- 4.4 Dissimilarity of Two Molecules as the Distance between their LDMs -- 4.5 Problems and Solutions of the LDM Representation of a Molecule |
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4.5.1 The Non-Uniqueness of an LDM in Specifying a Chemical Structure -- 4.5.2 Unequally-Sized Molecules or Molecules not Sharing a "Recognizable Common" Skeleton -- 4.5.3 Insensitivity to Optical Isomerism -- 4.5.4 Conformational Flexibility -- 4.6 Closing Remarks -- References -- 5 Molecular Fingerprinting using Localization-Delocalization Matrices: Computational Aspects -- 5.1 Computational Implementation of LDM Analysis -- 5.2 The Triangle Inequality -- 5.2.1 Test Case 1: The First Four Saturated Aliphatic Hydrocarbons -- 5.2.2 Test Case 2: The Iso-Electronic Series with N = 50 Electrons |
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5.2.3 Test Case 3: Halogenated Benzoic Acids -- 5.3 Basis Set Effects -- 5.4 Closing Remarks -- References -- 6 Principal Component Analysis of Localization-Delocalization Matrices -- 6.1 The Localization-Delocalization Matrix as Tabulated Data -- 6.2 The Statistical Concepts of Covariance and Correlation -- 6.3 Some Basics of Principal Component Analysis (PCA) -- 6.3.1 A Numerical Example: H2O -- 6.3.2 A More Elaborate Numerical Example: Imidazole -- 6.4 Factor Analysis (FA) Contrasted with Principal Component Analysis (PCA) -- 6.5 General Protocol for Applying PCA and FA to LDMs |
| Summary |
This book builds bridges between two yet separated branches of theoretical and mathematical chemistry: Chemical Graph Theory and Electronic Structure Calculations. Although either of the fields have developed their own techniques, problems, methods, and favorite benchmark cases independent from each other, the authors have managed to bring them together by using the localization-delocalization matrix (LDM). The LDM is a novel molecular descriptor that fingerprints a molecule by condensing the complicated electronic information in one, mathematically manageable, object. In this book, the authors introduce the readers to modeling techniques based on LDMs. Their technique offers a high accuracy as well as robust predictive power, often dramatically surpassing the potential of either of the constituting methods on their own. In addition to the comprehensive and accessible introduction to this new field of theoretical chemistry, the authors offer their self-developed software free to download, so that readers can try running their own simulations. The described methods are very general and can easily be implemented for calculating various properties and parameters such as mosquito repelling activity, ionic liquid properties, local aromaticity of ring molecules, log P's, pKa's, LD50, corrosion inhibition activities, and Lewis acidities and basicities to only name a few. The free downloadable software helps readers automate the analysis of the matrices described in this book and hence facilitates application of the described methodology. |
| Notes |
Description based upon print version of record |
| Subject |
Chemistry, Physical and theoretical -- Mathematical models
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Electrons -- Mathematics
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Matrices.
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| Form |
Electronic book
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| Author |
Ayers, Paul W.
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Cook, Ronald
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| ISBN |
9783031514340 |
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3031514343 |
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