Jesús Antonio Luque-Urrutia

Jesús Antonio Luque-Urrutia
Autonomous University of Barcelona | UAB · Department of Chemistry

Ph. D. in Chemistry
Working in QuantumGrain group. Looking for chemical compounds on interstellar dust particles.

About

14
Publications
1,089
Reads
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285
Citations
Introduction
Obtained my Ph. D. in Chemistry at the Universitat de Girona. Currently, I aim to research on the molecular chemistry occurring in space within the QuantumGrain team at Universitat Autònoma de Barcelona. Focused on Gaussian16 and Crystal17.
Additional affiliations
May 2021 - present
Autonomous University of Barcelona
Position
  • PostDoc Position
Description
  • Currently looking for chemical pathways to synthesize diverse compounds on ice surfaces located on top of interstellar dust particles.
September 2016 - March 2021
Universitat de Girona
Position
  • PhD Student
Description
  • Development of my PhD thesis.
Education
September 2016 - September 2016
Universitat de Girona
Field of study
  • Computational Chemistry
September 2012 - July 2015
Universitat de Girona
Field of study
  • Chemistry

Publications

Publications (14)
Article
Full-text available
The functionalization of alkynes by Au (N‐heterocyclic carbene, NHC) complexes via the hydrophenoxylation reaction is a paradigm for the discussion between mono and dual metal catalysis. With the aim of mimicking the framework containing two gold units, achieved with molecular boxes, two NHC ligands were joined here with a chelated chain and this m...
Conference Paper
Over the last years, carbon nano-onions (CNOs) have been in focus in material science research. Apart from its prospective use in solar cells, the number of potential applications of CNOs have grown in the last decades. Among them, we can mention their application in gas storage processes, solid lubrication, or heterogeneous catalysis, and also as...
Article
The development of single-component halogen-free organocatalysts in the highly investigated cycloaddition of CO2 to epoxides is sought-after to enhance the sustainability of the process and reduce costs. In this context, the use of strongly nucleophilic single-component catalysts has been generally restricted to a limited selection of N-nucleophile...
Article
Water oxidation catalysts (WOCs) are a key part of generating H2 from water and sunlight, consequently, it is a promising process for the production of clean energy. The mechanism of water oxidation mediated by Ru(2,2’-bipyridine-6,6’-diphosphonato)(4-picoline)2 has been studied computationally to comprehend the results ob-tained in the experiments...
Article
Over the last years, carbon nano-onions (CNOs) have been in focus in material science research. Apart from its prospective use in solar cells, the number of potential applications of CNOs have grown in the last decades. Among them, we can mention their application in gas storage processes, solid lubrication, or heterogeneous catalysis, and also as...
Article
Recent results of Concepcion’s group (Chem. Com51 (2015) 4105) on water oxidation catalysis (WOC) by a ruthenium complex suggest that, at pH = 8, O2 release takes place after formation of a rhomboid bis(μ-oxo)-RuV2 species and not after generation of the typical μ-η¹:η¹-peroxo-RuIV2 intermediate, coming from the coupling of two RuV=O moieties (I2M...
Article
From the analysis of the polarizability of carbon nano‐onions (CNOs), it was concluded that CNOs behave as near perfect nanoscopic Faraday cages. If CNOs behave as ideal Faraday cages, the reactivity of the C 240 cage should be the same in Li + @C 240 and Li + @C 60 @C 240 . In this work, we have analyzed the Diels‐Alder reaction of cyclopentadiene...
Article
A recent study showed that a Mn-pincer could catalyze the acceptorless dehydrogenative coupling of nitriles and alco-hols to yield acrylonitriles. The reaction mechanism pro-posed in that work contained some intermediates that, in most of the cases, were not characterized. Moreover, one of the intermediates involved a charged separation, which is u...
Article
Acceptorless dehydrogenative coupling (ADC) of alcohols and amines using a manganese-based catalyst is able to produce aldimines, which have a wide reactivity, without underestimating the generation of a clean fuel, since as a result of this cou-pling, molecular hydrogen is also obtained. Therefore, the aldimine synthesis represents an interesting...
Article
Full-text available
Density functional theory (DFT) calculations have been used to investigate the behavior of different transition metals from Groups 8 (Fe and Ru) and 9 (Co and Rh) in an already well-known catalytic mechanism, which is based on an Ru(SIMes)(PPh3)Cl2=CH(Ph) complex. As expected, Ru has proven to perform better than their Fe, Co, and Rh counterparts....
Article
The hydrogenation of nitrous oxide by PNP pincer ruthenium complexes supposes a promising way to functionalize a hazardous gas and reduce the greenhouse effect, generating dinitrogen and water. Here, by DFT calculations we describe not only the whole mechanism for such a green transformation but we unravel the fundamental role of water, without whi...
Article
Density functional theory calculations have been used to investigate the activation mechanism for the precatalyst series [Pd]-X-1–4 derived from [Pd(IPr)(R-allyl)X] species by substitutions at the terminal position of the allyl moiety ([Pd] = Pd(IPr); R = H (1), Me (2), gem-Me2 (3), Ph (4), X = Cl, Br). Next, we have investigated the Suzuki–Miyaura...

Questions

Question (1)
Question
Hello everyone,
I have been working with Fullerenes for some time and it seems that I usually get this error. I have already tried the following:
· Add Guess=Indo
· Add scf=xqc
· Increase the grid size (from ultrafinegrid to superfinegrid)
It seems it does not work still. My Functional is PBEPBE and my basis set is 3-21G*. I have alse tried with dispersion GD3 and GD3BJ and still it does not work.
I hope someone can help me. Thank you in advance.

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