Epimers with distinct mechanical behaviours

Khandavilli, Udaya B. Rao; Buckley, Aoife M.; Maguire, Anita R.; Kiran, Mangalampalli S. R. N.; Ramamurty, Upadrasta; Lawrence, Simon E.

Epimers with distinct mechanical behaviours

dc.contributor.author	Khandavilli, Udaya B. Rao
dc.contributor.author	Buckley, Aoife M.
dc.contributor.author	Maguire, Anita R.
dc.contributor.author	Kiran, Mangalampalli S. R. N.
dc.contributor.author	Ramamurty, Upadrasta
dc.contributor.author	Lawrence, Simon E.
dc.contributor.funder	Science Foundation Ireland	en
dc.contributor.funder	Irish Research Council	en
dc.contributor.funder	Science and Engineering Research Board	en
dc.date.accessioned	2022-01-19T12:26:16Z
dc.date.available	2022-01-19T12:26:16Z
dc.date.issued	2021-02-05
dc.date.updated	2022-01-19T11:52:20Z
dc.description.abstract	This study highlights the impact of relative stereochemistry in epimer compounds on their mechanical properties; the crystals of one series of esters are ductile and deform plastically upon bending, whereas the other series are all brittle. Nanoindentation studies show that the hardness, H, and elastic moduli, E, of the brittle crystals are substantially larger than those of the ductile ones. For the brittle crystals, the H values range from 153(10) to 293(37) MPa and E from 2.85(0.33) to 9.10(0.51) GPa, whereas for the ductile crystals, the H values range from 76(2) to 125(11) MPa and E from 1.40(0.36) and 2.75(0.06) GPa. These are rationalized by recourse to the distinct crystal structural features, especially in terms of interdigitation in the molecular planes in the brittle crystals and slip planes in the ductile crystals. The indentation fracture toughness, Kc, values of the (2′S) crystals are higher than those typically reported for molecular crystals, due to the corrugated nature of their crystal packing which enhances the crack tortuosity. The Kc values are in the range 0.215 (0.08) to 0.278 (0.06) MPa m½ and the brittleness index values are in the range 711(19) to 1053(50) m−½.	en
dc.description.sponsorship	Science Foundation Ireland ((12/RC/2275, 12/RC/2275_P2, 05/PICA/B802/EC07)); Irish Research Council (GOIPG/2013/225); Science and Engineering Research Board, Govt. of India (CRG/2021/1902); University College Cork (2013 Research Fund)	en
dc.description.status	Peer reviewed	en
dc.description.version	Accepted Version	en
dc.format.mimetype	application/pdf	en
dc.identifier.citation	Khandavilli, U., Buckley, A., Maguire, A., Kiran, M., Ramamurty, U. and Lawrence, S. (2021) 'Epimers with distinct mechanical behaviours', CrystEngComm, 23 (34), pp. 5848-5855. doi: 10.1039/d0ce01723j	en
dc.identifier.doi	10.1039/d0ce01723j	en
dc.identifier.endpage	5855	en
dc.identifier.issn	1466-8033
dc.identifier.journaltitle	Crystengcomm	en
dc.identifier.startpage	5848	en
dc.identifier.uri	https://hdl.handle.net/10468/12421
dc.identifier.volume	23	en
dc.language.iso	en	en
dc.publisher	Royal Society of Chemistry	en
dc.relation.project	info:eu-repo/grantAgreement/SFI/SFI Research Centres/12/RC/2275/IE/Synthesis and Solid State Pharmaceutical Centre (SSPC)/	en
dc.relation.project	info:eu-repo/grantAgreement/SFI/SFI Principal Investigator Programme (PI)/05/PICA/B802/IE/Design and Synthesis of Novel Phosphononucleosides - Potential Antiviral Agents/	en
dc.relation.uri	https://pubs.rsc.org/en/content/articlelanding/2021/CE/D0CE01723J
dc.subject	Molecular crystals	en
dc.subject	Single crystal	en
dc.subject	Indentation	en
dc.subject	Nanoindentation	en
dc.subject	Hardness	en
dc.subject	Toughness	en
dc.subject	Design	en
dc.title	Epimers with distinct mechanical behaviours	en
dc.type	Article (peer-reviewed)	en