3.5.2 Reaction Path Calculations and Energy Barriers for Proton Transfer.

Includes bibliographical references (pages 395-403) and index.

Tautomerism; Contents; Preface; List of Contributors; 1 Tautomerism: Introduction, History, and Recent Developments in Experimental and Theoretical Methods; 1.1 The Definition and Scope of Tautomerism: Principles and Practicalities; 1.2 Causes of Reversal in Tautomeric Form: Aromatic Resonance; 1.3 Causes of Reversal in Tautomeric Form: Lone-Pair and Dipolar Repulsion; 1.4 Causes of Reversal in Tautomeric Form: Selective Stabilization Through ""Far"" Intramolecular Hydrogen Bonding; 1.5 Changes in Tautomeric Form Brought About by Electronegative Substituents.

1.6 The Influence of Solvent on Tautomeric Form; 1.7 Tautomeric Equilibrium: Historical Overview of an Analytical Problem; 1.8 Short Historical Overview of Tautomerization Dynamics; 1.9 Conclusions and Outlook; References; 2 Absorption UV-vis Spectroscopy and Chemometrics: From Qualitative Conclusions to Quantitative Analysis; 2.1 Introduction; 2.2 Quantitative Analysis of Tautomeric Equilibria; 2.2.1 Classical Spectrophotometric Analysis, Limitations, and Early Attempts to Find a Solution; 2.2.2 Quantitative Analysis by Using Bands Decomposition.

2.2.3 Change in the Environment Affects the Equilibrium: Physical Meaning and Mathematical Expression; 2.3 Analysis of Real Tautomeric Systems; 2.3.1 Keto-Enol Tautomerism in 4-(phenyldiazenyl)naphthalen-1-ol: Solvent Effect; 2.3.2 Keto-Enol Tautomerism in 1-((phenylimino)methyl)naphthalen-2-ol: Verification of the Approach; 2.3.3 Keto-Enol Tautomerism in 1-(phenyldiazenyl)naphthalen-2-ol and 1-((phenylimino)methyl)naphthalen-2-ol: Effects of the Temperature and the Strength of Intramolecular Hydrogen Bonding.

2.3.4 Ammonium-Azonium Tautomerism in 4-((4-aminophenyl)diazenyl)-N, N-dimethylaniline: Effect of Protonation and Solvent; 2.4 Concluding Remarks; References; 3 Studies of Photoinduced NH Tautomerism by Stationary and Time-Resolved Fluorescence Techniques; 3.1 Introduction; 3.2 Photoinduced Proton/Hydrogen Atom Transfer; 3.2.1 Direct Intramolecular Proton Transfer Reactions; 3.2.2 Solvent-Mediated NH Tautomerism; 3.3 Fluorescence Techniques for Studying Tautomerism; 3.3.1 Steady-State Fluorescence Methods; 3.3.2 Time-Resolved Fluorescence Approaches.

3.3.3 Advanced Techniques in Fluorescence Spectroscopy; 3.3.3.1 Fluorescence Anisotropy; 3.3.3.2 Fluorescence Microscopy and Fluorescence Correlation Spectroscopy; 3.4 Tautomerism in Bifunctional NH/N Azaaromatics; 3.4.1 Intramolecular NH/N Tautomerization; 3.4.2 Intermolecular NH/N Tautomerization in Hydrogen-Bonded Dimers; 3.4.3 Tautomerization in Solute-Solvent Hydrogen-Bonded Complexes; 3.5 Ab initio and DFT Computational Methods; 3.5.1 Reaction Mechanisms and Cooperativity in Proton Migrations; 3.5.1.1 Concerted versus Stepwise Mechanism.

"Covering the gap between basic textbooks and over-specialized scientific publications, this is the first reference available to describe this interdisciplinary topic for PhD students and scientists starting in the field. The result is an introductory description providing suitable practical examples of the basic methods used to study tautomeric processes, as well as the theories describing the tautomerism and proton transfer phenomena. It also includes different spectroscopic methods for examining tautomerism, such as UV-VIs, time-resolved fluorescence spectroscopy, and NMR spectroscopy."--Publisher's website.

Online resource; title from PDF title page (Wiley, viewed November 12, 2013).