
Pablo MtzUniversity of Warsaw | UW · Centre of New Technologies
Pablo Mtz
Doctor of Philosophy
About
31
Publications
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247
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Introduction
Education
August 2013 - November 2016
August 2013 - May 2017
Publications
Publications (31)
Recently, pyrrole cages have been synthesized that encapsulate ion pairs and silver(I) clusters to form intricate supramolecular capsules. We report here a computational analysis of these structures using density functional theory combined with a semiempirical tight-binding approach. We find that for neutral pyrrole cages, the Gibbs free energies o...
Magnesium‐based catalysts are becoming popular for hydroelementation reactions specially using p‐block reagents. Based on the seminal report from Schäfer's group (ChemCatChem 2022, 14, e202201007), our study demonstrates that the reaction mechanisms exhibit a far greater degree of complexity than originally presumed. Magnesium has a variety of coor...
The unsymmetrical amino-imidazolin-2-imine ligand [HAmIm, 1,2-(DippNH)–C6H4–N=C(NiPrCMe)2] is employed in the synthesis of the iron(I) arene complex [(AmIm)Fe(η6-C6H6)] and the iron(II) neosilyl complex [(AmIm)Fe(CH2SiMe3)]. These compounds are highly efficient precatalysts in H/D exchange reactions with deuterium (D2) in hydrosilanes. The scope co...
The use of 2,5‐diformylpyrrole in self‐assembly reactions with diamines and Zn(II)/Cd(II) salts allowed the preparation of [2]catenane, trefoil knot, and Borromean rings. The intrinsically dynamic nature of the diiminopyrrole motif rendered all of the formed assemblies intramolecularly flexible. The presence of diiminopyrrole revealed new coordinat...
The use of 2,5‐diformylpyrrole in the self‐assembly reactions with diamines and Zn(II)/Cd(II) salts allowed for the preparation of [2]catenane, trefoil knot and Borromean rings. The intrinsically dynamic nature of the diiminopyrrole motif rendered all of the formed assemblies intramolecularly flexible. The presence of diiminopyrrole revealed new co...
Stereoselective control of the cross metathesis of olefins is a crucial aspect of synthetic procedures. In this study, we utilized density functional theory methods to calculate thermodynamic and kinetic descriptors to explore the stereoselectivity of cross metathesis between allylbenzene and 2-butene-1,4-diyl diacetate. A ruthenium-based complex,...
While R2C=N−R double bonds in organic imines are well established, the related iminoboranes R‐B=N−R are either prone to oligomerization or can only be stabilized at sufficient steric congestion. In particular, the examples of unsubstituted parent B=N‐H entity are rare. We demonstrate that the amino imidazoline‐2‐imine ligand system (HAmIm) not only...
The dissociative mechanism of initiation for a series of Hoveyda‐Grubbs type metathesis catalysts modified at the para and meta positions in the isopropoxybenzylidene ligand is investigated by means of DFT calculations. The electron donating/withdrawing capacity of the ligand was screened through the incorporation of various substituents such as ha...
Stereoselective control of the cross metathesis of olefins is highly desired in synthetic procedures. In this work, guided by thermodynamic and kinetic descriptors calculated using density functional theory methods, we performed an exhaustive exploration of the stereoselectivity of the cross metathesis of allylbenzene and 2-butene-1,4-diyl diacetat...
We present facile access to an alumaborane species with electron precise Al−B σ‐bond. The reductive rearrangement of 1‐(AlI2), 8‐(BMes2) naphthalene (Mes=2,4,6‐Me3C6H2) affords the alumaborane species cyclo‐(1,8‐C10H6)‐[1‐Al(Mes)(OEt2)‐8‐B(Mes)] with a covalent Al−B σ‐bond. The Al−B σ‐bond performs the reductive scission of multiple bonds: S=C(NiPr...
We present facile access to an alumaborane species with electron precise Al−B σ‐bond. The reductive rearrangement of 1‐(AlI 2 ), 8‐(BMes 2 ) naphthalene (Mes = 2,4,6‐Me 3 C 6 H 2 ) affords the alumaborane species cyclo ‐(1,8‐C 10 H 6 )‐[1‐Al(Mes)(OEt 2 )‐8‐B(Mes)] with a covalent Al−B σ‐bond. The Al−B σ‐bond performs the reductive scission of multi...
The stabilization of elusive monomeric species containing multiple boron‐chalcogen bonds has motivated the investigation of sophisticated ligand systems in the past few years. Recently, a series of neutral, Lewis acid‐free chalcogenboranes were prepared by incorporation of an amido imidazoline‐2‐imine as the supporting ligand (Frank et al., Angew....
Although highly selective complexes for the cross-metathesis of olefins, particularly oriented toward the productive metathesis of Z-olefins, have been reported in recent years, there is a constant need to design and prepare new and improved catalysts for this challenging reaction. In this work, guided by density functional theory (DFT) calculation...
Predictive catalysis must be the tool that does not replace experiments, but acts as a selective agent, so that synthetic strategies of maximum profitability are used in the laboratory in a surgical way. Here, nanotechnology has been used in olefin metathesis from homogeneous Ru‐NHC catalysts, specifically annulating a C60 fullerene to the NHC liga...
Herein described is a facile preparation protocol by which amino-alcohol derivatives of graphene oxide (GO) can be conveniently synthesized in high yield and short time by an ultrasound treatment of ethanol-graphite-oxide suspensions and amines. Linear primary amines of different chain length rapidly react with graphite oxides prepared from powder...
Solar cells based on blends of P3HT/PCMB constitute one of the most efficient polymer photovoltaic cells. One of the main factors that determine the efficiency of the solar cells is the open-circuit voltage, VOC. In this work, we provide an analysis of the parameters affecting the VOC in a P3HT/PCBM complex. Electronic transitions, excited states,...
Chemical functionalization of nanotubes, in which their properties can be combined with those of other classes of materials, is fundamental to improve the physicochemical properties of nanotubes for potential technological applications. In this work, we theoretically and experimentally examine the Pauson-Khand reaction (PKR) on zig-zag, armchair, a...
Polyoxometalates arise as significant catalysts in the field of organic chemistry due to their diverse properties and functions. Recent progress based on experimental evidence and density functional theory (DFT) calculations provides valuable information to demystify the chemistry of decatungstate anion, W10O32⁴⁻. Particularly, functionalization of...
We present a theoretical study on the role of van der Waals (vdW) interactions on the structure and, as a consequence, the photoinduced charge separation (CS) of a series of dimer complexes formed by the polymer P3HT and the fullerene derivative PCBM. CS rate constants for P3HT/PCBM dimer structures in which vdW interactions are taken into account...
Understanding photoinduced charge separation in fullerene-based dye-sensitized solar cells is crucial for the development of photovoltaic devices. We investigate here how the driving force of the charge separation process in conjugates of M@C80 (M=Sc3 N, Sc3 CH, Sc3 NC, Sc4 O2 , and Sc4 O3 ) with triphenylamine (TPA) depends on the nature of the me...
Density functional theory calculations have been used to explore the potential of Ru-based complexes with 1,3-bis(2,4,6-trimethylphenyl)imidazolin-2-ylidene (SIMes) ligand backbone (A) being modified in silico by the insertion of a C60 molecule (B and C), as olefin metathesis catalysts. To this end, we investigated the olefin metathesis reaction ca...
Two of the most important reactions in fullerene chemistry are the Diels-Alder and the Bingel-Hirsch additions. In this work, we have quantum chemically explored all possible mechanistic pathways of the Diels-Alder cycloaddition of (1,2,3,4,5-pentamethyl)cyclopentadiene and the Bingel-Hirsch addition of dimethyl bromomalonate to La@ C 2v -C 82 usin...
The molecular heterojunction triphenylamine/C 60 is a potential material to construct high-efficient dye-sensitized solar cells. We have carried out a combined molecular dynamics and time-dependent density functional theory study to analyze charge separation and exciton delocalization in excited states of two constitutional isomers of this interfac...
Fullerene-based molecular heterojunctions such as the [6,6]-pyrrolidine-C60 donor-acceptor conjugate containing triphenylamine (TPA) are potential materials for high-efficient dye-sensitized solar cells. In this work, we estimate the rate constants for the photoinduced charge separation and charge recombination processes in TPA-C60 using the unrest...
We quantum chemically explore the thermodynamics and kinetics of all 65 possible mechanistic pathways of the Bingel-Hirsch addition of dimethyl bromomalonate to the endohedral metallofullerene La@C2v -C82 that result from the combination of 24 nonequivalent carbon atoms and 35 different bonds present in La@C2v -C82 by using dispersion-corrected DFT...
Addition of benzyne to carbon nanostructures can proceed via (4+2) (1,4-addition) or (2+2) (1,2-addition) cycloadditions depending on the species under consideration. In this work, we analyze by means of density functional theory calculations the reaction mechanisms for the (4+2) and (2+2) cycloadditions of benzyne to nanostructures of different cu...
Density functional theory (DFT) calculations were carried out to study the reaction mechanism of the Suzuki–Miyaura rhodium-catalyzed hydroarylation of fullerene (C60) by phenylboronic acid in the presence of water. As found experimentally, our results confirm that addition of the phenyl group and the hydrogen atom in C60 occurs at the [6,6] bond....
Triphenylamine-pyrrolidine-C60 is a potential material to construct high-efficient dye-sensitized solar cells. A combined molecular dynamics and time-dependent density functional theory study has been carried out to analyze charge separation and exciton delocalization in excited states of two constitutional isomers of this compound. Insight into th...
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