Browsing by Author "Guajardo-Maturana, Raul"

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    Electronic pathway of the exciplex emitters. Unraveling the emission properties from theoretical calculations
    (2024) Claveria-Cadiz, Francisca; Rojas-Poblete, Macarena; Munoz-Castro, Alvaro; Schott, Eduardo; Guajardo-Maturana, Raul
    Most emissive materials have become significant research findings for building organic light-emitting diode (OLED) devices. Prominent organic electronics reach applications such as displays, lighting, and photodynamic therapy, among others. Thus, the area of organic emitters has rapidly developed thanks to the synergy between theoretical and experimental works. Here, organic emitters are accurately studied, describing their electronic structure, including the electronic transitions, excited state energies, and coupling characteristics. Consequently, a tandem of methodologies, such as density functional theory (DFT) and time-dependent density functional theory (TDDFT), besides the MDReaxFF simulations, were employed. Therefore, we focus on exciplex emitters reported as donating-accepting to describe the photophysical process contained in such emitters, establishing electron hopping rates from the monomer and dimeric conformations and assessing the singlet and triplet states. The evaluations of electronic coupling and the reorganization energy (lambda) enable the accurate computing of crossing hopping for dimer and free dyes, proposing a reliable scheme of charge transfer properties. These findings bear a novel strategy for studying OLED devices and pave the way for developing more environmentally friendly technologies.
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    On the cation- capabilities of small all sp2-carbon host structures. Evaluation of [6.8]3cyclacene from relativistic DFT calculations
    (2019) Ortolan, Alexandre O.; Charistos, Nicholas D.; Guajardo-Maturana, Raul; Olea Ulloa, Carolina; Caramori, Giovanni F.; Parreira, Renato L. T.; Munoz-Castro, Alvaro
    Cation- interactions are noncovalent forces with essential roles in the stability of protein structures, molecular recognition, and host-guest chemistry. In this work, we discuss the formation of cation- complexes involving one of the smallest characterized nanobelts to date, given [6.8](3)cyclacene, by using relativistic DFT-D calculations. Such nanobelt exhibits a noteworthy all-sp(2) carbon backbone, leading to a rigid and confined host framework. Our results reveal that the inclusion of representative cations, such as Ag+ and Sn2+, appears to be plausible, revealing that it is feasible to obtain these compounds experimentally. Such systems involves two contrasting coordination modes, where the Ag+ cation remains coordinated in the upper face of the nanobelt, whereas the Sn2+ is able to be located at the center of the structure. In addition, the coordination of isoelectronic Cd2+ and In+ was also discussed. Moreover, the bonding characteristics of the resulting cation- interaction show that the -orbitals from the nanobelt 1 are able to moderate the charge transfer, according to the selected cation, which can be seen as an interesting strategy to tune the amount of charge of the -backbone in nanobelts. We envisage that the use of more rigid host in the formation of cation- interactions will be beneficial to gain a better understanding about the metal coordination and also to tune the capabilities of related nanobelts or nanotubes sections.
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    Optical and electronic properties of benzopyrylium derivatives. Theoretical-experimental synergy towards novel DSSCs devices
    (2019) Tirapegui, Cristian; Rojas-Poblete, Macarena; Arratia-Perez, Ramiro; Linares-Flores, Cristian; Islas, Rafael; Schott Verdugo, Eduardo Enrique; Guajardo-Maturana, Raul