This thesis investigates a range of experimental and computational approaches for the discovery of solid forms. Furthermore, we gain, as readers, a better understanding of the key factors underpinning solid-structure and diversity. A major part of this thesis highlights experimental work carried out on two structurally very similar compounds. Another important section involves looking at the influence of small changes in structure and substituents on solid-structure and diversity using computational tools including crystal structure prediction, PIXEL calculations, Xpac, Mercury and statistical modeling tools. In addition, the author presents a fast validated method for solid-state form screening using Raman microscopy on multi-well plates to explore the experimental crystallization space. This thesis illustrates an inexpensive, practical and accurate way to predict the crystallizability of organic compounds based on molecular structure alone, and additionally highlights the molecular factors that inhibit or promote crystallization.
| ISBN: | 9783319275543 |
| Publication date: | 10th February 2016 |
| Author: | Rajni Miglani Bhardwaj |
| Publisher: | Springer an imprint of Springer International Publishing |
| Format: | Hardback |
| Pagination: | 238 pages |
| Series: | Springer Theses |
| Genres: |
Physical chemistry Quantum and theoretical chemistry Medicinal chemistry |
This thesis investigates a range of experimental and computational approaches for the discovery of solid forms. Furthermore, we gain, as readers, a better understanding of the key factors underpinning solid-structure and diversity. A major part of this thesis highlights experimental work carried out on two structurally very similar compounds. Another important section involves looking at the influence of small changes in structure and substituents on solid-structure and diversity using computational tools including crystal structure prediction, PIXEL calculations, Xpac, Mercury and statistical modeling tools. In addition, the author presents a fast validated method for solid-state form screening using Raman microscopy on multi-well plates to explore the experimental crystallization space. This thesis illustrates an inexpensive, practical and accurate way to predict the crystallizability of organic compounds based on molecular structure alone, and additionally highlights the molecular factors that inhibit or promote crystallization.
Control and Prediction of Solid-State of Pharmaceuticals features in the following genres: Physical chemistry, Quantum and theoretical chemistry, Medicinal chemistry
Control and Prediction of Solid-State of Pharmaceuticals is available in Hardback
Control and Prediction of Solid-State of Pharmaceuticals was written by Rajni Miglani Bhardwaj and published by Springer an imprint of Springer International Publishing
Control and Prediction of Solid-State of Pharmaceuticals has 238 pages
Yes it is part of Springer Theses series