Applied Theoretical Organic Chemistry

This book provides state-of-the-art information on how studies in applied theoretical organic chemistry are conducted. It highlights the many approaches and tools available to those interested in using computational chemistry to predict and rationalize structures and reactivity of organic molecules. Chapters not only describe theoretical techniques in detail, but also describe recent applications and offer practical advice.

Authored by many of the world leaders in the field of applied theoretical chemistry, this book is perfect for both practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research.

Contents:

• Modeling Organic Reactions — General Approaches, Caveats, and Concerns (Stephanie R Hare, Brandi M Hudson and Dean J Tantillo)
• Overview of Computational Methods for Organic Chemists (Edyta M Greer and Kitae Kwon)
• Brief History of Applied Theoretical Organic Chemistry (Steven M Bachrach)
• Solvation (Carlos Silva Lopez and Olalla Nieto Faza)
• Conformational Searching for Complex, Flexible Molecules (Alexander C Brueckner, O Maduka Ogba, Kevin M Snyder, H Camille Richardson and Paul Ha-Yeon Cheong)
• NMR Prediction (Kelvin E Jackson and Robert S Paton)
• Energy Decomposition Analysis and Related Methods (Israel Fernández)
• Systems with Extensive Delocalization (L Zoppi and K K Baldridge)
• Modern Treatments of Aromaticity (Judy I-Chia Wu)
• Weak Intermolecular Interactions (Rajat Maji and Steven E Wheeler)
• Predicting Reaction Pathways from Reactants (Romain Ramozzi, W M C Sameera and Keiji Morokuma)
• Unusual Potential Energy Surfaces and Nonstatistical Dynamic Effects (Charles Doubleday)
• The Distortion/Interaction Model for Analysis of Activation Energies of Organic Reactions (K N Houk, Fang Liu, Yun-Fang Yang and Xin Hong)
• Spreadsheet-Based Computational Predictions of Isotope Effects (O Maduka Ogba, John D Thoburn and Daniel J O'Leary)
• Stereoelectronic Effects: Analysis by Computational and Theoretical Methods (Gabriel dos Passos Gomes and Igor Alabugin)
• pKa Prediction (Yijie Niu and Jeehiun K Lee)
• Issues Particular to Organometallic Reactions (Gang Lu, Huiling Shao, Humair Omer and Peng Liu)
• Computationally Modeling Nonadiabatic Dynamics and Surface Crossings in Organic Photoreactions (Arthur Winter)
• Challenges in Predicting Stereoselectivity (Elizabeth H Krenske)

Readership: Practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research.
Key Features:

• A particular strength is the mix of theoretical background, informative examples and practical advice provided
• Chapters are authored by many of world leaders in the field of applied theoretical chemistry