Experimental and Theoretical Study of Organic Solid State : Structure and Reactivity

A possible reaction path for the polymorphic transformation of trans-trans solid diacetamide into its trans-cis form 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 6-31G 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 barrier, 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.

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Propriétés thermodynamiques en phase condensée des ortho, méta et para fluorotoluéne, crésol et toluidine

Meva’à

Lichanot

1990

Thermochimica Acta

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Experimental and Theoretical Study of Organic Solid State : Structure and Reactivity

Cited by 5 publications

References 16 publications

Structural chemistry of selected classes of alcohols, ethers and peroxides

Structural chemistry of selected classes of alcohols, ethers and peroxides

Study of a possible reaction pathway in the polymorphic transformation of diacetamide

Propriétés thermodynamiques en phase condensée des ortho, méta et para fluorotoluéne, crésol et toluidine

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