𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Crystal structure predictions for acetic acid

✍ Scribed by Mooij, Wijnand T. M.; van Eijck, Bouke P.; Price, Sarah L.; Verwer, Paul; Kroon, Jan

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
301 KB
Volume
19
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Possible crystal structures of acetic acid were generated, considering eight space groups and assuming one molecule in the asymmetric unit. Our grid-search method was compared with a Monte Carlo approach as implemented in the BiosymrMSI Polymorph Predictor. This revealed no sampling deficiencies. A large number of possible crystal structures were found Ε½ . ; 100 within only 5 kJrmol , including the experimental structure. Energy Ε½ . minimizations were done with a united-atoms force field GROMOS , an all-Ε½ . atoms force field AMBER , and a potential that describes the electrostatic Ε½ . interactions with distributed multipoles DMA . In all cases, the experimental structure had a low lattice energy. The number of hypothetical crystal structures was reduced considerably by removing space-group symmetry constraints, or by a primitive molecular dynamics shake-up. Nevertheless, sufficient structures of equal or lower energy compared with the experimental structure remained to suggest that other factors need to be considered for genuine structure prediction.

πŸ“œ SIMILAR VOLUMES

Crystal structure prediction for enilura
Crystal structure prediction for eniluracil
✍ Mark Sacchetti; Peter G. Varlashkin; Stacey T. Long; Robert W. Lancaster πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 244 KB

State-of-the-art molecular modeling tools were used to predict the crystal structure of eniluracil, a compound for which it has not been possible to grow a single crystal. Two methods were used, one that incorporates molecular structure and powder X-ray diffraction data and another that employs mole

Progress in Crystal Structure Prediction
Progress in Crystal Structure Prediction
✍ Dr. John Kendrick; Dr. Frank J. J. Leusen; Dr. Marcus A. Neumann; Dr. Jacco vanβ€… πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 722 KB

## Abstract The results of the application of a density functional theory method incorporating dispersive corrections in the 2010 crystal structure prediction blind test are reported. The method correctly predicted four out of the six experimental structures. Three of the four correct predictions w

Generation of crystal structures of acet
Generation of crystal structures of acetic acid and its halogenated analogs
✍ Payne, R. S.; Roberts, R. J.; Rowe, R. C.; Docherty, R. πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 445 KB πŸ‘ 1 views

The approach of Karfunkel and Gdanitz has been used to predict possible crystal structures of acetic acid and three of its monohalogenated analogs starting with the molecular structure alone. The results demonstrate that this approach is capable of finding many, if not all, of the possible packing a

Upack program package for crystal struct
Upack program package for crystal structure prediction: Force fields and crystal structure generation for small carbohydrate molecules
✍ van Eijck, Bouke P.; Kroon, Jan πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 204 KB πŸ‘ 1 views

The UPACK program package for crystal structure generation was used to build hypothetical crystal structures for 32 pyranoses and 24 polyalcohols. A subset of these was used to compare six force fields in their ability to reproduce the experimentally observed structures, preferably with low energies