The Chemical Bond. Fundamental Aspects of Chemical Bonding

  • ID: 2586491
  • Book
  • 438 Pages
  • John Wiley and Sons Ltd
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One of the fundamental territories of chemistry is the chemical bond, the glue from which an entire chemical universe is constructed. For a while it seemed that Chemists have, by and large, abandoned their territory as if everything about bonding is known and well understood; the frontier has moved to Nano and Bio, leaving the original territory untended. This however was a wrong impression, since the interest in bonding has quickly revived to be accompanied by many interesting theoretical approaches to probe the origins of bonds, many novel bonding motifs, and even experimental studies that describe imaging of bonds being broken and remade using atomic force microscopy. The bond is becoming again a central intellectual arena. Enormous progress was made in recent time in method development which gives insight into the chemical bond using calculated numbers which come from sophisticated quantum chemical methods in line with the famous statement of Charles Coulson: "Give us insight not numbers". This "return of the bond" has prompted the two editors to edit these two volumes on bonding, and it is only fitting that their publication date is close to the centenary of the Lewis seminal paper on electron pair bonding. The two volumes are meant to attract the interest of the practicing chemist, teachers and advanced students who may want to learn about the present understanding of chemical bonding.

Volume 1 contains eleven chapters, which provide the theoretical frameworks of the various perspectives on bonding, coming from VB and MO theories, ELF, AIM, NBO, BLW and EDA. This Volume lays the foundations for the applications across the periodic table.

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Preface

THE PYHSICAL ORIGIN OF COVALENT BONDING

The Quest for a Physical Model of Covalent Bonding

Rigorous Basis for Conceptual Reasoning

Atoms in Molecules

The One–Electron Basis of Covalent Binding: H2+

The Effect of Electronic Interaction in the Covalent Electron Pair Bond: H2

Covalent Bonding in Molecules with More than Two Electrons: B2, C2, N2, O2, and F2

Conclusions

BRIDGING CULTURES

Introduction

A Short History of the MO/VB Rivalry

Mapping MO–Based Wave Functions to VB Wave Functions

Localized Bond Orbitals –

A Pictorial Bridge between MO and VB Wave Functions

Block–Localized Wave Function Method

Generalized Valence Bond Theory: a Simple Bridge from VB to MOs

VB Reading of CASSCF Wave Functions

Natural Bonding Orbitals and Natural Resonance Theory – a Direct Bridge between MO and VB

The Mythical Conflict of Hybrid Orbitals with Photoelectron Spectroscopy

Conclusion

Appendix

THE NBO VIEW OF CHEMICAL BONDING

Introduction

Natural Bond Orbital Methods

Beyond Lewis–Like Bonding: The Donor–Acceptor Paradigm

Conclusion

THE EDA PERSPECTIVE OF CHEMICAL BONDING

Introduction

Basic Principles of the EDA Method

The EDA–NOCV Method

Chemical Bonding in H2 and N2

Comparison of Bonding in Isoelectronic N2, CO and BF

Bonding in the Diatomic Molecules E2 of the First Octal Row E=Li–F

Bonding in the Dihalogens F2 –

I2

Carbon–Element Bonding in CH3–X

EDA–NOCV Analysis of Chemical Bonding in the Transition State

Summary and Conclusion

THE VALENCE BOND PERSPECTIVE OF THE CHEMICAL BOND

Introduction

A Brief Historical Recounting of the Development of the Chemical Bond Notion

The Pauling–Lewis VB Perspective of the Electron–Pair Bond

A Preamble to the Modern VB Perspective of the Electron–Pair Bond

Theoretical Characterization of Bond Types by VB and Other Methods

Trends of Bond Types Revealed by VB, AIM and ELF

Physical Origins of CS Bonding

Global Behavior of Electron–Pair Bonds

Additional Factors of CS Bonding

Can a Covalent Bond Become CS Bonds by Substitution?

Experimental Manifestations of CS Bonding

Scope and Territory of CS Bonding

Appendix

THE BLOCK–LOCALIZED WAVEFUNCTION (BLW) PERSPECTIVE OF CHEMICAL BONDING

Introduction

Methodology Evolutions

Exemplary Applications

Conclusion

Outlook

THE CONCEPTUAL DENSITY FUNCTIONAL THEORY PERSPECTIVE OF BONDING

Introduction

Basics of DFT: The Density as a Fundamental Carrier of Information and How to Obtain It

Conceptual DFT: A Perturbative Approach to Chemical Reactivity and the Process of Bond Formation

Conclusions

THE QTAIM PERSPECTIVE OF CHEMICAL BONDING

Introduction

Birth of QTAIM: the Quantum Atom

The Topological Atom: is it also a Quantum Atom?

The Bond Critical Point and the Bond Path

Energy Partitioning Revisited

Conclusion

THE EXPERIMENTAL DENSITY PERSPECTIVE OF CHEMICAL BONDING

Introduction

Asphericity Shifts and the Breakdown of the Standard X–ray Model

Precision of Charge Density Distributions in Experimental and Theoretical Studies

Core Density Deformations Induced by Chemical Bonding

How Strongly Is the Static Electron Density Distribution Biased by Thermal Motion?

Relativistic Effects on the Topology of Electron Density

The Topology of the Laplacian and the MO Picture –

Two Sides of the Same Coin?

Elusive Charge Density Phenomena: Nonnuclear Attractors

THE ELF PERSPECTIVE OF CHEMICAL BONDING

Introduction

Definitions

Simple examples

Solids

Perspectives

Appendix

RELATIVITY AND CHEMICAL BONDING

Introduction

Direct and Indirect Relativistic Effects and Spin–Orbit Coupling

Chemical Bonding and Relativistic Effects

Conclusions

Index

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Gernot Frenking
Sason Shaik
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