Recently, in collaboration with Matthias Bickelhaupt and co-workers from the VU University Amsterdam, a new paper was published by Marcel Swart on the competition between bimolecular substitution vs. elimination pathways. Model systems of X(-) and C2H5Y (X,Y = F, Cl, Br, I, At) were used to explore the nucleophilicity and protophilicity, at the ZORA-OLYP/TZ2P level
Institut de Química Computacional i Catàlisi
- sec.iqcc@udg.edu
- +34 972 41 83 57
Category: Covers
Chemical Communication features on its front cover the recently published article “All-metal Baird aromaticity”. 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 the IQCC). The cover is the result of the artistic inspiration of Dandan Chen. The
Chemistry-A European Journal in one of its upcoming issues will feature on the front cover work from the group of Prof. Solà and co-workers, which accompanies the paper titled “Probing the origin of adaptive aromaticity in 16?valence?electron metallapentalenes”. In the Cover Profile, the authors explain to the reader the background of the scientific merits of the
The Journal of the American Chemical Society (JACS) features on its front cover the recently published article “Too Persistent to Give Up: Aromaticity in Boron Clusters Survives Radical Structural Changes”. The work has been carried out by Francesc Teixidor, Clara Viñas, and Ines Bennour of the Institute of Materials Science of Barcelona (ICMAB-CSIC), Jordi Poater at
The incarceration of o?benzyne and 27 other guest molecules within hemicarcerand 1, as reported experimentally by Warmuth, and Cram and co?workers, has been studied by density functional theory (DFT). The 1H-NMR chemical shifts, rotational mobility, and conformational preference of the guests within the supramolecular cage were determined, which showed intriguing correlations of the chemical shifts
We report here a computational study on a series of FeII, FeIII, and FeIV hydroxo/oxoiron complexes with a broad palette of ligands. We are interested in assessing the robustness of widely used density functionals for their prediction and description of structures and spin states for the examined oxoiron complexes. We have used a variety of density
A novel methodology to transform bisallenes into a variety of polycyclic derivatives employing rhodium(I) catalysis has been developed. This transformation encompasses an intramolecular Rh-catalyzed cycloisomerization of bisallenes 1 to deliver a reactive cycloheptadiene, which concomitantly undergoes a regioselective [4 + 2] cycloaddition with alkenes. A complete mechanistic study of this transformation has been undertaken including
We report a combined experimental–theoretical study on the 31P NMR chemical shift for a number of trans-platinum(II) complexes. Validity and reliability of the 31P NMR chemical shift calculations are examined by comparing with the experimental data. A successful computational protocol for the accurate prediction of the 31P NMR chemical shifts was established for trans-[PtCl2(dma)PPh3] (dma
Although the unusual structural, magnetic, electronic, and spin characteristics of manganocene has intrigued scientists for decades, a unified explanation and rationalization of its properties has not yet been provided. Results obtained by Multideterminantal Density Functional Theory (MD-DFT), Energy Decomposition Analysis (EDA), and Intrinsic Distortion Path (IDP) methodologies indicate how this uniqueness can be traced back
We have derived a new set of magic numbers for metallic clusters whose last energy level of valence electrons is half-filled with same-spin electrons in the electronic structure of the jellium model. These numbers may become a powerful tool for finding stable high-spin molecules. The 2N2 + 2N + 1 with S = N +