Browsing by Author "Petkova V."

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    Density Functional Theory Prediction of Laser Dyes–Cucurbit[7]uril Binding Affinities
    (2024-09-01) Petkova V.; Dobrev S.; Kircheva N.; Nazarova D.; Nedelchev L.; Nikolova V.; Dudev T.; Angelova S.
    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 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.
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    INTEGRATED TREATMENT OF BIO-WASTES FOR CIRCULAR ECONOMY
    (2021-01-01) Serafimova E.; Petkova V.
    This work deals with the development of a procedure for the isolation of a complex of biologically active substances from the aerial parts of some plants of Polygonum L. grown up in Kazakhstan and the determination of a possibility of their application to officinal medicine. The effect of various factors (the temperature, the extraction time, the raw material: solvent ratio) on the chemical composition of the extracts of a high yield of biologically active substances from Polygonum minus, P. aviculare, P. hydropiper is studied.