Research

A method for the prediction of the crystal structure of ionic organic compounds - the crystal structures of o-toluidinium chloride and bromide and polymorphism of bicifadine hydrochloride


Reference:

McArdle, P., Gilligan, K., Cunningham, D., Dark, R. and Mahon, M., 2004. A method for the prediction of the crystal structure of ionic organic compounds - the crystal structures of o-toluidinium chloride and bromide and polymorphism of bicifadine hydrochloride. CrystEngComm, 6, pp. 303-309.

Related documents:

This repository does not currently have the full-text of this item.
You may be able to access a copy if URLs are provided below.

Abstract

The crystal structures of o-toluidinium chloride ( 1), o-toluidinium bromide ( 2) and two polymorphs of bicifadine hydrochloride ( 3) have been determined. The polymorphs of 3 differ in their molecular conformation and in their mode of packing. Crystallisation studies and quantum mechanical calculations show that the more readily crystallisable polymorph grows from the thermodynamically most stable conformer. On heating, conversion to the second polymorph takes place just below the melting point. The crystal structures of 1, 2 and the first polymorph of 3 have been successfully predicted using a procedure that is suitable for simple ionic organics.

Details

Item Type Articles
CreatorsMcArdle, P., Gilligan, K., Cunningham, D., Dark, R. and Mahon, M.
DOI10.1039/b407861f
DepartmentsFaculty of Science > Chemistry
RefereedYes
StatusPublished
ID Code4890
Additional InformationID number: ISI:000223790900002

Export

Actions (login required)

View Item