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
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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 +
The synthesis and characterization of a covalent all?fullerene C60?Lu3N@Ih?C80 electron donor–acceptor conjugate has been realized by sequential 1,3?dipolar cycloaddition reactions of azomethine ylides on Lu3N@Ih?C80 and C60. To the best of our knowledge, this is the first time that two fullerenes behaving as both electron donor (Lu3N@Ih?C80) and acceptor (C60) are forming an electroactive dumbbell.
A group of chemists from the Euskal Herriko Unibertsitatea (UPV/EHU) and the Donostia International Physics Center (DIPC) lead by Dr. Eduard Matito (ex-member IQCC) together with the IQCC members Mauricio Rodríguez-Mayorga (now in ETH Zurich, Switzerland) and Dr. Miquel Solà, have studied the Coulomb hole of Ne from highly-accurate CISD wave functions obtained from optimized even-tempered basis sets.
Albert Artigas, Anna Pla-Quintana, Agustí Lledó, Anna Roglans, and Miquel Solà, members of the DiMoCat group of the Institute of Computational Chemistry and Catalysis, have developed a synthetic method to generate open-cage fullerenes in a catalytic process. The Rh(I) catalyst employed is able to promote not only the [2+2+2] cycloaddition reaction but also the subsequent
Today a mini-review on bimolecular nucleophilic substitution (SN2) reactions was published in ChemPhysChem, by Trevor Hamlin, Marcel Swart and Matthias Bickelhaupt. It describes the dependence of the energy profile on the nucleophile, leaving group, central atom, substituents, and solvent: The reaction potential energy surface (PES), and thus the mechanism of bimolecular nucleophilic substitution (SN2), depends profoundly on
A group of chemists from the Universidad Complutense de Madrid lead by Prof. Nazario Martín together with the IQCC members Ouissam El Bakouri (ex-member of the IQCC, now in Uppsala), Miquel Solà, and Marc Garcia-Borràs (ex-member of the IQCC, now in UCLA) have studied the regioselectivity of the Diels-Alder reaction to C60in the singlet ground