Author: Pau Farràs

The nature of the chlorination reaction in [1-C6H5-1-CB9H9]- boron clusters.

Preferential chlorination sites resulting from sequential radical substitution reactions in carborane anions have been studied combining experimental and computational methods. Results have been obtained experimentally by mixing the substrate with incremental ratios of N-chlorosuccinimide and analysing the resulting samples by negative MALDI-TOF-MS. The theoretical results have been obtained calculating the 2a-NPA charges on the starting material and computing the most energetically favourable reaction pathway.

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A convenient synthetic route to useful monobranched polyethoxylated halogen terminated [3,3 -Co(1,2-C2B9H11)2]- synthons

An atom efficient and environmentally friendly route has been developed to obtain a new range of reagents in metallacarborane chemistry having monobranched polyethoxylated cobaltabisdicarbollide synthons. peer-reviewed

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Synthesis and characterization of new coordination compounds by the use of 2-pyridinemethanol and di- or tricarboxylic acids

The development of synthetic approaches towards new coordination polymers has attracted significant interest due to their fascinating physical properties, as well as their use in a wide range of technological, environmental and biomedical applications. Herein, the initial combination of 2-pyridinemethanol (Hhmp) with 1,4-benzenedicarboxylic acid (H2bdc) or 1,3,5-benzenetricarboxylic acid (H3btc) has been proven a fruitful source of such new species providing access to five new coordination compounds, namely [M2(Hbtc)2(Hhmp)4]·DMF (M = CoII, 1·DMF;NiII, 2·DMF), [Ni(bdc)(Hhmp)2]n·4H2O (3·4H2O), [Zn2(bdc)(hmp)2]n·DMF (4·DMF) and [Fe3(bdc)3(Hhmp)2]n (5). 4·DMF and 5 are the first metal–organic …

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A Discrete P⋅⋅⋅II⋅⋅⋅P Assembly: The Large Influence of Weak Interactions on the31P NMR Spectra of Phosphane–Diiodine Complexes

Thioethers, except derivatives of [7-R-7,8-C2B9H11] , are more weakly coordinating ligands than phosphanes. This difference is evidenced by the I I distances in the spokeshaped charge-transfer (CT) complexes R2S·I2 and R3P·I2 (Figure 1). The I I distance is sensitive to the strength of the interaction between the s* LUMO orbital on I2 and the HOMO orbital of the donor atom: the stronger the donor, the longer the I I distance. In these spoke CT complexes, the I I distance varies from 3.2 0.2 7 in R3P·I2 adducts [5] to 2.80 0.05 7 in R2S·I2 adducts, [6] indicating the weaker donor character of the thioether group. Whereas extended I2 arrays, spoke adducts of I2, polyiodides, and other structu…

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Relaxed but highly compact diansa metallacyclophanes.

A series of monoansa [μ-1,1′-PR-3,3′-Co(1,2-C2B9H10)2]− and diansa [8,8′-μ-(1″,2″-benzene)-μ-1,1′-PR-3,3′-Co(1,2-C2B9H9)2]− (R = Ph, tBu) cobaltabisdicarbollidephanes have been synthesized, characterized and studied by NMR, MALDI-TOF-MS, UV-visible spectroscopy, cyclic voltammetry, and DFT calculations. Single crystal X-ray diffraction revealed a highly relaxed structure characterized by the title angle α of 3.8° ([7]−), this being the smallest angle α for a metallacyclophane. In such compounds, the metal-to-phosphorus distance is less than the sum of their van der Waals radii. The availability of a phosphorus lone pair causes an electron delocalization through the metal, as shown by the ab…

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