Electronic Supporting Data: Tetrachloroanthracene-Walled Glycoluril Trimer: Solvent-Dependent Conformational Switching and Host-Guest Binding
| dc.contributor.advisor | Isaacs, Lyle | |
| dc.contributor.author | Arora, Niyati | |
| dc.contributor.author | Shaurya, Alok | |
| dc.contributor.author | Arcudia, Jessica | |
| dc.contributor.author | Merino, Gabriel | |
| dc.contributor.author | Isaacs, Lyle | |
| dc.date.accessioned | 2026-10-01T14:43:40Z | |
| dc.date.issued | 2026 | |
| dc.description | See the publication | |
| dc.description.abstract | We report the synthesis of a tetrachloroanthracene walled glycoluril trimer based host (H1) that adopts a time-averaged C2v-symmetric structure in DMSO but a self-satisfied “flipped-out” time-averaged Cs-symmetric structure in water. Dicationic guests like Me6PXDA form the cavity inclusion complexes Cs-H1•Me6PXDA and C2v-H1•Me6PXDA in water and DMSO, respectively. | |
| dc.description.sponsorship | We thank the National Science Foundation (CHE-1807486) for past financial support. We thank the National Institute of General Medical Sciences of the National Institutes of Health (R35GM153362) for current financial support of this project. J.A. acknowledges SECIHTI for a postdoctoral fellowship. The authors thank the Ixchel HPC facility at CINVESTAV-Mérida for the allocation of computational resources. | |
| dc.identifier.uri | http://hdl.handle.net/1903/36084 | |
| dc.language.iso | en_US | |
| dc.publisher | Royal Society of Chemistry | |
| dc.relation.isAvailableAt | Digital Repository at the University of Maryland | en_us |
| dc.relation.isAvailableAt | Chemistry & Biochemistry | en_us |
| dc.relation.isAvailableAt | College of Computer, Mathematical & Natural Sciences | en_us |
| dc.relation.isAvailableAt | University of Maryland (College Park, MD) | en_us |
| dc.rights | Attribution-NonCommercial-NoDerivs 3.0 United States | en |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/us/ | |
| dc.subject | Cucurbituril | |
| dc.subject | Molecular recognition | |
| dc.subject | DFT calculations | |
| dc.subject | Conformational isomers | |
| dc.title | Electronic Supporting Data: Tetrachloroanthracene-Walled Glycoluril Trimer: Solvent-Dependent Conformational Switching and Host-Guest Binding | |
| dc.type | Dataset | |
| local.accessibility.acknowledged | true |