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Can I read Molecular Recognition and Crystal Energy Landscapes: An X-ray and Computational Study of Caffeine and Other Methylxanthines on EtoBox?
Molecular Recognition and Crystal Energy Landscapes: An X-ray and Computational Study of Caffeine and Other Methylxanthines by Lucia Carlucci; Angelo Gavezzotti is a Chemistry article available to read on EtoBox.
What is Molecular Recognition and Crystal Energy Landscapes: An X-ray and Computational Study of Caffeine and Other Methylxanthines about?
## Abstract We introduce a new approach to crystal‐packing analysis, based on the study of mutual recognition modes of entire molecules or of molecular moieties, rather than a search for selected atom–atom contacts, and on the study of crystal energy landscapes over many computer‐generated polymorphs, rather than a quest for the one most stable crystal structure. The computational tools for this task are a polymorph generator and the PIXEL density sums method for the calculation of intermolecular energies. From this perspective, the molecular recognition, crystal packing, and solid‐state phase behavior of caffeine and several methylxanthines (purine‐2,6‐diones) have been analyzed. Many possible crystal structures for anhydrous caffeine have been generated by computer simulation, and the most stable among them is a thermodynamic, ordered equivalent of the disordered phase, revealed by powder X‐ray crystallography. Molecular recognition energies between two caffeine molecules or between caffeine and water have been calculated, and the results reveal the largely predominant mode to be the stacking of parallel caffeine molecules, an intermediately favorable caffeine–water interaction,
Who reads Molecular Recognition and Crystal Energy Landscapes: An X-ray and Computational Study of Caffeine and Other Methylxanthines?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Lucia Carlucci; Angelo Gavezzotti
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Ltd.; Wiley (ISSN 0947-6539)
- Published
- 2004
- Language
- EN
- Field
- Chemistry (Physical Sciences)