The synthesis and characterization of low-valent group 2 (E = Be and Mg) stabilized compounds have been long pursued. In this article we discuss the electronic structure of a series of Lewis base-stabilized Be and Mg compounds. Despite the accepted zero(0) oxidation state nature of the group 2 elements of some recent experimentally accomplished species,
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News
During this week (June 1-3) there will be the main event of the year: #GirSem22 at the “La Mercè” Auditorium. Since 1993, the Institute of Computational Chemistry and Catalysis (IQCC) has been organizing this biannual conference. Early editions were focused on theoretical chemistry, which changed in 2006 when for every seminar a different research topic
Today, May 31st, is taking place the Young Researchers Symposium at the Centre Cultural La Mercè in connection with the Girona Seminar (June 1-3). This symposium will be organized for, and by, PhD students in order to showcase their results, and we encourage all participants of the Girona Seminar to also attend this symposium. The
Triplet-nitrene complexes of the late transition metals are isolable and key intermediates in catalysis. However, singlet-nitrene ligands remain elusive. In this article, we reported three such palladium terminal imido complexes with singlet ground states. Combining UV-vis-NIR electronic spectroscopy, which revealed broad bands up to 1400 nm, with high-level quantum-chemical computations (DLPNO-STEOM-CCSD, CASSCF/NEVPT2 and KS-DFT coupled
Dr. Silvia Osuna (Castelló d’Empúries, 1983) will be part of Horizon group, being one of the principal researchers from the Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona (UdG). She is the winner of different important awards like the Catalonian National Research Award for Young Talent awarded by the Fundació Catalana
Yesterday Marc Garcia-Borràs and Jordi Soler reported with their co-workers a new publication in Science, the first time that the IQCC publishes in this respectable journal. Previously, researchers of IQCC published papers in Nature: Javi Iglesias (2018), Sílvia Osuna and Ferran Feixas (2019). and former members published in either Nature/Science before: Oriol Planas (Science, 2020), Davide
The Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona (UdG) is a worldwide reference unit in computational chemistry and catalysis that aims at carrying out groundbreaking research on predictive chemistry for catalysis, with special focus on the processes occurring at the confined space for the coming years. One of the pillars
Several fully ?-conjugated macrocycles with puckered or cage-type structures were recently found to exhibit aromatic character according to both experiments and computations. We examine their electronic structures and put them in relation to 3D-aromatic molecules (e.g., closo-boranes) and to 2D-aromatic polycyclic aromatic hydrocarbons. Using qualitative theory combined with quantum chemical calculations, we find that the
Next Monday will be the defense of the doctoral thesis of Carla Magallón Gubau, titled “ Bioinspired ligands and model systems for the elucidation of oxygen activation and cross-coupling reactions mediated by first-row transition metals”, supervised by Anna Company and Xavi Ribas from IQCC. Place: Aula Magna – Facultat de Ciències (find us here) Date: May
The Journal of Organic Chemistry features on its front cover the recently published research article “Successive Diels–Alder Cycloadditions of Cyclopentadiene to [10]CPP?C60: A Computational Study”. The cover art describes computationally the functionalization of the [10]CPP?C60 by cyclopentadiene through successive Diels–Alder cycloadditions reaching the hexakis adduct system. The graphics depict the successive cycloadditions over the [10]CPP?C60