Paramagnetic Rhenium Iodide Cluster with N-Heterocyclic Carbene

Петров, П. А.; Sukhikh, Taisiya S.; Nadolinny, V. A.; Mikhaylov, Maxim A.; Лавров, А. Н.; Dmitriev, Alexey A.; Gritsan, Nina P.; Sokolov, Maxim N.

doi:10.1021/acs.inorgchem.1c00568

Cited by 6 publications

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“…It should be noted that our computational approach recently manifested perfect agreement with the experiment for the HFC tensor with 125 Te, 187 Re, and 127 I nuclei. 22,68,69 It is also important to mention that hyperfine interactions with the above-mentioned relativistic nuclei have been recorded either only at cryogenic temperatures 68,69 or at elevated temperatures. 22 The last result was explained by assuming substantially different characteristic times for averaging the anisotropy of the hyperfine-interaction tensors with nonrelativistic and relativistic nuclei: for the former, the anisotropy is due to the dipole−dipole interaction, whereas for the latter, a significant contribution to the anisotropy is due to SOC.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Au–Au Chemical Bonding in Nitronyl Nitroxide Gold(I) Derivatives

et al. 2022

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Gold(I) derivatives of nitronyl nitroxide (NN) stabilized by complexation with phosphine ligands were designed to promote dimerization of the paramagnets in the solid state via Au–Au bonding. The complexes were successfully synthesized by the reaction of the corresponding phosphine [n-Bu3P or (4-FC6H4)3P], AuCl(THT), and NN–H under basic conditions in high yields. The gold(I) complexes were characterized by cyclic voltammetry, electron spin resonance, infrared, and UV/vis spectroscopy supported by quantum chemical calculations. Crystallographic analyses of the complexes showed that they possess Au–Au bonds (2.930 and 3.095 Å). The Au–Au bonding was confirmed by density functional theory calculations and quantum theory of “atoms in molecules” and natural bond orbital analyses, which made it possible to determine bond critical points (3, −1) and Au–Au bond orders (0.36 and 0.23) as well as to estimate the orbital contribution to the energy of Au–Au bonds (12.0 and 8.6 kcal/mol).

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