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

ABSTRACT: Among 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 encap

SUBMITTER: Petkova V 

PROVIDER: S-EPMC11434600 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature