Organic crystal hydrates: what are the important factors for formation

Infantes, Lourdes, Fabian, Laszlo and Motherwell, W. D. Sam (2007) Organic crystal hydrates: what are the important factors for formation. CrystEngComm, 9 (1). pp. 65-71.

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Abstract

A database study of 34 770 accurate organic crystal structures reveals that the most important factor determining a higher frequency of hydrates is the sum of the average donor and acceptor counts for the functional groups. Different parameter forms for donor/acceptor properties were investigated for correlation with formation of hydrates, and are discussed. We did not find that the donor/acceptor ratio or the molecular weight significantly affects the hydrate formation. We also examined a wide range of calculated molecular properties and found that increasing polar surface is correlated with increasing hydrate formation. The water environment pattern of donor and acceptor hydrogen bonds in the crystal is influenced by the donor/acceptor ratio of the molecule.

Item Type:	Article
Faculty \ School:	Faculty of Science > School of Pharmacy
UEA Research Groups:	Faculty of Science > Research Groups > Drug Delivery and Pharmaceutical Materials (former - to 2017) Faculty of Science > Research Groups > Pharmaceutical Materials and Soft Matter
Depositing User:	Rachel Smith
Date Deposited:	15 Mar 2011 15:03
Last Modified:	15 Dec 2022 01:32
URI:	https://ueaeprints.uea.ac.uk/id/eprint/26273
DOI:	10.1039/b612529h

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