| dc.rights.license | http://creativecommons.org/licenses/by/4.0 - Atribución | es_MX |
| dc.contributor.author | NADIA ALEJANDRA RODRIGUEZ URIBE | es_MX |
| dc.contributor.author | MARIA LUISA GARCIA BETANCOURT | es_MX |
| dc.contributor.author | MARGARITA ISABEL BERNAL URUCHURTU | es_MX |
| dc.contributor.author | CAROLINA GODOY ALCANTAR | es_MX |
| dc.coverage.spatial | MEX - México | es_MX |
| dc.date | 2023 | |
| dc.date.accessioned | 2023-03-30T20:52:22Z | |
| dc.date.available | 2023-03-30T20:52:22Z | |
| dc.identifier.issn | 1439-7641 | |
| dc.identifier.uri | http://riaa.uaem.mx/handle/20.500.12055/3569 | |
| dc.description | In a one-step reaction, we prepared a dibenzylamine perylene diimide derivative (PDI). Its double hook structure allows for self-association with a constant of Kd ~108 M-1 determined by fluorescence. We confirmed its ability to bind PAHs using UV/Vis, fluorescence, and 1H NMR titrations in CHCl3. The complex formation signature in UV/vis is a new band at 567nm. The calculated binding constants (Ka~104 M-1) follow the trend pyrene > perylene > phenanthrene > naphthalene > anthracene. Theoretical modeling of these systems using DFTωB97X-D/6-311G(d,p) proved helpful in rationalizing the complex formation and the observed association trend. The distinctive signal in UV/vis is due to a charge transfer in the complex from orbitals in the guest to the host. SAPT(DFT) confirmed that the driving forces in the complex formation are exchange and dispersion (π−π interactions). Still, the recognition ability depends on the electrostatic component of the interaction, a minoritarian fraction. | es_MX |
| dc.format | pdf - Adobe PDF | es_MX |
| dc.language | eng - Inglés | es_MX |
| dc.publisher | Chemistry Europe | es_MX |
| dc.relation.ispartof | ChemPhysChem | es_MX |
| dc.relation.uri | https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202300071 | es_MX |
| dc.rights | openAccess - Acceso Abierto | es_MX |
| dc.subject | 2 - BIOLOGÍA Y QUÍMICA | es_MX |
| dc.subject.other | 23 - QUÍMICA | es_MX |
| dc.title | Double Hook Perylene Diimide as a New Receptor for PAHs: An Experimental and Theoretical Study | es_MX |
| dc.type | article - Artículo | es_MX |
| uaem.unidad | Centro de Investigaciones Químicas (CIQ) - Instituto de Investigación en Ciencias Básicas y Aplicadas (IICBA) - Centro de Investigaciones Químicas (CIQ) - Instituto de Investigación en Ciencias Básicas y Aplicadas (IICBA) | es_MX |
| dc.type.publication | acceptedVersion | es_MX |
| dc.audience | researchers - Investigadores | es_MX |
