ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A possible reaction path for the polymorphic transformation of trans-trans solid diacetamide into its trans-cis from is envisaged. A description of the two crystalline forms in the same crystallographic system is adopted, and the energy profile of the crystallographic reaction path is calculated by using an empirical 6-exp. atom-atom potential method and a 6-13G ab initio procedure for the inter- and intramolecular contributions, respectively. Two barriers appear along the reaction path. The first corresponds to the destruction of the trans-trans chains and the second to the formation of the trans-cis dimers. These barriers, being lower than the acetyl rotation barier, are in agreement with the ability to isomerize diacetamide in solid state. The presence of a small energy minimum between these barriers would suggest the existence of an intermediate crystallographic form.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560330107
