This textbook is based on a workshop called Applied Computational Chemistry for Synthetic Chemists, designed and run by the EPSRC UK National Service for Computational Chemistry Software (NSCCS). The workshop lectures were developed in collaboration with synthetic chemists in order to identify their needs, and these workshop lectures form the backbone of the textbook. Topics covered include:
• Conformational analysis
• Molecular geometries
• Reaction mechanisms and barriers
• Orbitals and bonding
• Charge distributions
• Solvent effects
• NMR spectroscopy
• UV/Vis spectroscopy
• Modelling larger molecules
The book begins by covering molecular geometries, as these are part of the input that a user must explicitly supply to any program. It then goes on to explain some of the details of calculating molecular energies at particular geometries, as these are partly hidden from users of a program once the methods have been specified.
Computational Chemistry: An Experimentalist’s Guide uses simple but effective language to let an experimentalist join the world of thoughts of a computationalist. The material is introductory, yet many more advanced concepts that are now readily computable (such as Nuclear Magnetic Resonance spectroscopy) are covered, without getting in the way of developing practical experience, coupled with the ability to think through and solve problems that may occur. Thought experiments are provided to support each of the chapters, describing the thought processes a person should go through when performing a calculation or a series of calculations.
The book is software agnostic: no specific software packages are required, as all of the calculations can be carried out with different software packages that are widely available. The authors explain the process of modelling molecular science problems as a series of computable steps, explaining their limitations and highlighting potential errors and pitfalls.
This book will serve as bridge that will allow an experimental chemist – or any molecular science researcher – to use computational chemistry effectively. The book explains how to think like a computational chemist, i.e. how to translate a problem in the lab into a calculation or series of calculations.