Density Functional Theory Prediction of Laser Dyes–Cucurbit[7]uril Binding Affinities

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creativework.keywordsbinding affinity, cucurbit[7]uril, laser dye, PAZO, Pyridine 1, Pyridine 2, Rhodamine 6G, Rhodamine 700, Rhodamine B
creativework.publisherMultidisciplinary Digital Publishing Institute (MDPI)en
dc.contributor.authorPetkova V.
dc.contributor.authorDobrev S.
dc.contributor.authorKircheva N.
dc.contributor.authorNazarova D.
dc.contributor.authorNedelchev L.
dc.contributor.authorNikolova V.
dc.contributor.authorDudev T.
dc.contributor.authorAngelova S.
dc.date.accessioned2024-11-13T14:47:19Z
dc.date.accessioned2024-11-14T07:26:03Z
dc.date.available2024-11-13T14:47:19Z
dc.date.available2024-11-14T07:26:03Z
dc.date.issued2024-09-01
dc.description.abstractAmong a variety of diverse host molecules distinguished by specific characteristics, the cucurbit[n]uril (CB) family stands out, being widely known for the attractive properties of its representatives along with their increasingly expanding area of applications. The presented herewith density functional theory (DFT)-based study is inspired by some recent studies exploring CBs as a key component in multifunctional hydrogels with applications in materials science, thus considering CB-assisted supramolecular polymeric hydrogels (CB-SPHs), a new class of 3D cross-linked polymer materials. The research systematically investigates the inclusion process between the most applied representative of the cavitand family CB[7] and a series of laser dye molecules as guests, as well as the possible encapsulation of a model side chain from the photoanisotropic polymer PAZO and its sodium-containing salt. The obtained results shed light on the most significant factors that play a key role in the recognition process, such as binding mode, charge, and dielectric constant of the solvent. The observed findings provide valuable insights at a molecular level for the design of dye–CB[7] systems in various environments, with potential applications in intriguing and prosperous fields like photonics and material science.
dc.identifier.doi10.3390/molecules29184394
dc.identifier.issn1420-3049
dc.identifier.scopusSCOPUS_ID:85205097037en
dc.identifier.urihttps://rlib.uctm.edu/handle/123456789/1519
dc.language.isoen
dc.source.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85205097037&origin=inward
dc.titleDensity Functional Theory Prediction of Laser Dyes–Cucurbit[7]uril Binding Affinities
dc.typeArticle
oaire.citation.issue18
oaire.citation.volume29
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