4. Virtually going green: The role of quantum computational chemistry in reducing pollution and toxicity in chemistry
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Jonathan Stevens
Abstract
Continuing advances in computational chemistry has permitted quantum mechanical calculation to assist in research in green chemistry and to contribute to the greening of chemical practice. Presented here are recent examples illustrating the contribution of computational quantum chemistry to green chemistry, including the possibility of using computation as a green alternative to experiments, but also illustrating contributions to greener catalysis and the search for greener solvents. Examples of applications of computation to ambitious projects for green synthetic chemistry using carbon dioxide are also presented.
Abstract
Continuing advances in computational chemistry has permitted quantum mechanical calculation to assist in research in green chemistry and to contribute to the greening of chemical practice. Presented here are recent examples illustrating the contribution of computational quantum chemistry to green chemistry, including the possibility of using computation as a green alternative to experiments, but also illustrating contributions to greener catalysis and the search for greener solvents. Examples of applications of computation to ambitious projects for green synthetic chemistry using carbon dioxide are also presented.
Chapters in this book
- Frontmatter i
- Contents v
- List of contributing authors ix
- 1. Incorporating green chemistry into education 1
- 2. The quadruple bottom line: the advantages of incorporating Green Chemistry into the undergraduate chemistry major 7
- 3. Green chemistry education in the Middle East 29
- 4. Virtually going green: The role of quantum computational chemistry in reducing pollution and toxicity in chemistry 53
- 5. Educational benefits of green chemistry 67
- 6. Green analytical chemistry – the use of surfactants as a replacement of organic solvents in spectroscopy 79
- 7. Biofuels, fossil energy ratio, and the future of energy production 123
- 8. Growing your green chemistry mindset 137
- Index 145
Chapters in this book
- Frontmatter i
- Contents v
- List of contributing authors ix
- 1. Incorporating green chemistry into education 1
- 2. The quadruple bottom line: the advantages of incorporating Green Chemistry into the undergraduate chemistry major 7
- 3. Green chemistry education in the Middle East 29
- 4. Virtually going green: The role of quantum computational chemistry in reducing pollution and toxicity in chemistry 53
- 5. Educational benefits of green chemistry 67
- 6. Green analytical chemistry – the use of surfactants as a replacement of organic solvents in spectroscopy 79
- 7. Biofuels, fossil energy ratio, and the future of energy production 123
- 8. Growing your green chemistry mindset 137
- Index 145
