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For the first time, an extensive theoretical comparative study of the electronic structure and spectra of the η5-cyclopentadienyl half-sandwich [(Cp)(EPh3)], E = Se, Te) organochalcogenides was carried out using direct space electronic structure calculations within hybrid, meta, and meta-hybrid DFT GGA functionals coupled with double-ζ polarized 6-31G* and correlation-consistent triple-zeta cc-pVTZ-pp basis sets. The absence of covalent bonding between the cyclopentadienyl (Cp) ligands and Te/Se coordination centers was revealed. It was found that the chalcogens are partially positively charged and Cp ligands are partially negatively charged, which directly indicates a visible ionic contribution to Te/Se-Cp chemical bonding. Simulated UV–Vis absorption spectra show that all complexes have a UV-active nature, with a considerable shift in their visible light absorption due to the addition of methyl groups. The highest occupied molecular orbitals exhibit π-bonding between the Te/Se centers and Cp rings, although the majority of the orbital density is localized inside the Cp π-system. The presence of the chalcogen atoms and the extension of π-bonds across the chalcogen-ligand interface make the species promising for advanced photovoltaic and light-emitting applications.

The paper discusses schemes for implementing magneto-mechanical anticancer therapy and the most probable scenarios of damaging mechanical effects on the membranes of malignant cells by targeted magnetic nanoparticles (MNPs) selectively bound to membrane mechanoreceptors employing aptamers. The conditions for the selective triggering of the malignant cell apoptosis in a low-frequency non-heating alternating magnetic field, corresponding to the exceeding threshold value of the force acting on the membrane and its mechanoreceptors, are established using a nanoparticle dynamic simulation. The requirements for the functionality of MNPs and their suitability for biomedical applications are analyzed. Attention is paid to the possibility of the formation of magnetite nanoparticle aggregates in an external magnetic field and their localization near tumor cell membranes. It is shown that the scenario involving the process of aggregation of magnetite nanoparticles provides a sufficient magneto-mechanical impact to achieve a therapeutic effect. A possible explanation for the experimentally established fact of successful application of magneto-mechanical therapy using magnetite nanoparticles is presented, in which complete suppression of the Ehrlich carcinoma in an alternating magnetic field as a response to a magneto-mechanical stimulus was demonstrated. This result confirmed the possibility of using the method for high efficiency treatment of malignant neoplasms. The paper provides an extensive review of key publications and the state of the art in this area.

We have established numerically the physical pattern and conditions for formation of nanosized bubbles in aqueous medium around biocompatible plasmonic nanoparticles (NPs) selectively bound to the membrane of the malignant cells by means of DNA-aptamers under the action of picosecond laser radiation. The results obtained are based on the finite volume method and hydrodynamic models underlying the ANSYS Fluent package with extended capabilities. We have found the main features and previously unknown dominant factors of the damage effect on the cell membrane at the moment of the bubble nucleation around the plasmonic NPs of different types taking into account the influence of the closely located membrane. Information on the kinetics of spatial distribution of pressure, temperature and the relative proportion of vapor in the ‘nanoparticle-membrane-medium’ system have been obtained. The attention is drawn to the advantages of using biocompatible, perfectly absorbing core–shell plasmonic NPs for anti-tumor therapy characterized by an increased mechanical effect on malignant cell membranes at lower laser radiation intensity and the spectral position of their plasmon resonance (λ = 700 nm) in the hemoglobin transparency range. This ensures penetration of laser radiation deep into tissues. The paper is provided with an extensive review of key publications and the state-of-art in this area.

We numerically investigate the conditions for the laser-induced formation of nanobubbles in aqueous medium around plasmonic nanoparticles (NPs) bound to the malignant cell membranes that is considered as the method of their irreversible damage. We proposed employing the versatile and accessible simulation software as a research tool based on the finite volume method underlying the ANSYS Fluent package and supplemented with our user-defined functions that adapt it to solution of the stated problems. This adaptation allows to verify the model using experimental data for the same conditions. We determined the conditions for the pressure growth on the cell membrane at the initial moment of bubble formation significantly exceeding the threshold of irreversible damage. The model can be used for investigation of hydrodynamic effects accompanying irradiation of plasmonic NPs using both different types of pulsed lasers and ideally absorbing NPs with resonance in the hemoglobin spectral transparency range, as well as to uncover previously unknown effects. They include the conditions for localization of a damaging factor non-affecting the normal cells, the conditions for generation of ultrahigh pressure pulse that enables to damage the cell membrane and precedes formation of thin vapor shell around NPs, which, unlike large bubbles, requires registration using highly sensitive experimental measurements. An extensive overview of key publications summarizing the state-of-art in this area is presented.