Entries by groupdimocat

Sustainable catalysis by Mn: Amide Synthesis from Alcohols and generation of H2 as energy source

Density functional theory calculations unveil the mechanism of the original example of a base-metal-catalyzed synthesis of amides from alcohols and amines, generating H2 as a subproduct. Instead of a convoluted mechanism with the implication of dissociation of some ligand of the manganese catalyst, our DFT calculations describe a facile protocol, where the catalyst only produces […]

Dr. Jesús Antonio Luque Urrutia, new doctor of the DiMoCat group

On 26th March 2021, Jesús Antonio Luque Urrutia, “Xus”, defended with success his PhD thesis entitled “Computational Studies Oriented Towards the Development of a Greener Chemistry”. The PhD thesis was supervised by Dr. Albert Poater and Prof. Miquel Solà (see photo). The evaluation committee was composed by Dr. Josep M. Luis (University of Girona) as […]

An unprecedented π-electronic circuit involving an odd number of carbon atoms in a grossly warped non-planar nanographene

Aromaticity in macrocycles has been less studied than aromaticity in small polycyclic aromatic hydrocarbons (PAHs). In the work carried out by Dr. Álvaro Muñoz Castro from the Grupo de Química Inorgánica y Materiales Moleculares of the Universidad Autónoma de Chile and by Sílvia Escayola, Dr. Albert Poater, and Prof. Miquel Solà from the DiMoCat group […]

Hückel-Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds

A recent paper (Kim et al. Nature Commun. 2019, 10, 4983) claims that there is a double charge transfer in the first singlet excited singlet state in TMTQ (an oligomer composed of a central 1,6-methano[10]annulenes, M10A, and 5-diacyanomethyl-thiophene exocyclic groups, see Figure 1) that is stabilized by the Baird aromaticity acquired by the central M10A […]

Farewell my friend, Victor Snieckus

It is with great sadness that we have learnt that Prof. Victor Snieckus has passed away at the age of 83. Two members of the DIMOCAT group did research stays in Canada in his research group. Prof. Anna Roglans (as a post-doctoral fellow from 1995-1996 in Waterloo) and Dr. Anna Pla-Quintana (a three-month pre-doctoral stay […]

The adaptive aromaticity of metallapentalenes in the Front Cover of Chem. Eur. J.!

The Chemistry: A European Journal features in its FRONT COVER of issue number 57 of volume 26 the recently published article “Proving the origin of adaptive aromaticity in 16-valence-electron metallapentalenes”. The work has been carried out by Prof. Jun Zhu at the University of Xiamen and Dandan Chen, Dr. Dariusz W. Szczepanik, and Prof. Miquel Solà members of […]

A Review on Mechanistic Studies of Transition-Metal Catalyzed [2+2+2] Cycloaddition Reactions

The development of catalytic methodologies involving the formation of C-C bonds to enable the generation of cyclic systems constitutes a field of great relevance in synthetic organic chemistry. One paradigmatic process to accomplish this goal efficiently is the transition-metal catalyzed [2+2+2] cycloaddition reaction since it permits the formation of a wide range of highly functionalized […]