Self-metallation of a free-base porphyrin on a metal oxide surface mediated by extended defects: insight from emph{ab initio} molecular dynamics simulations

Surface Science


Self-metalation of a free-base porphyrin on a metal oxide surface mediated by extended defects: Insight from ab initio molecular dynamics simulations
Malcıoğlu, Osman Barış; Bockstedte, Michel (2022-09-01)
An important pathway for functionalization of porphyrin-based organic-inorganic structures is the metalation of porphyrins. Recently, the porphyrin metalation was demonstrated on different metal oxide surfaces, however, the underlying mechanisms regarding the role of the surface morphology, the substituted metal, and ligands are still under investigation. Here we address the adsorption and self-metalation of H2TPP on a MgO(001) surface with low-coordinated sites. We employ ab initio molecular dynamics simul...
Self-Organization of PEDOT:PSS Induced by Green and Water-Soluble Organic Molecules
Yıldırım, Erol; Wu, Gang; Tan, Teck Leong; Xu, Jianwei; Yang, Shuo-Wang (American Chemical Society (ACS), 2019-04-18)
Water-soluble poly(3, 4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) is the most prominent commercial polymer used in photovoltaic cells and thermoelectric devices. Experimental studies in the last decade have shown that it is possible to enhance the low electrical conductivity of PEDOT:PSS by solvent treatment, either in-solution or by post-treatment methods. The origin and mechanism of electrical conductivity improvement varied according to different experimental studies. We had recently sho...
Self-confinement of a fast pulsed electron beam generated in a double discharge
Goktas, H; Udrea, M; Oke, G; Alacakir, A; Demir, A; Loureiro, J (IOP Publishing, 2005-08-21)
The construction of a double discharge pulsed electron beam generator and the study of the characteristics of the beam are presented in this paper. The electron beam generator consists of a fast filamentary discharge in superposition with an ordinary glow discharge in low-pressure gases. The filling gas is argon or helium at approximately 0.1 Torr pressure. The duration of the electron beam is shorter than 50 ns and the peak current intensity is of the order of amperes. The electron density is evaluated by ...
Self-synchronization of the integrate-and-fire pacemaker model with continuous couplings
Akhmet, Marat (Elsevier BV, 2012-02-01)
The integrate-and-fire cardiac pacemaker model of the pulse coupled oscillators was introduced by C. Peskin. Due to the function of the pacemaker, two famous synchronization conjectures for identical and not identical oscillators were formulated. There are still many issues related to the nature and types of couplings. The couplings may be impulsive, continuous, delayed or advanced, and oscillators may be locally or globally connected. Consequently, it is reasonable to consider various ways of synchronizati...
Self-assembly of an organocatalyst for the enantioselective synthesis of Michael adducts and alpha-aminoxy alcohols in a nonpolar medium
Demir, Ayhan Sıtkı; BAŞÇEKEN, SİNAN (2013-10-15)
A proline-thiourea host-guest complex is described as a self-assembled organocatalyst for the enantioselective Michael addition of aldehydes to nitroolefins and for the asymmetric alpha-aminoxylation of both aldehydes and ketones. The Michael adducts were obtained in good yields of up to 80%, high diastereo-selectivities of up to 5:95, and high enantiomeric excesses of up to 98%. The optically active aminoxy alcohols were synthesized in 60-85% yields with 94-99% enantiomeric excesses after reduction of the ...
Citation Formats
O. B. Malcıoğlu, “Self-metallation of a free-base porphyrin on a metal oxide surface mediated by extended defects: insight from emph{ab initio} molecular dynamics simulations,” Surface Science, no. submitted, pp. 1–1, 2021, Accessed: 00, 2021. [Online]. Available: