Insights into the effect of contact ion-pairs on C H bond activation for the synthesis of Ru(III)-NHC complexes: A combined experimental and computational study

Srivastava, Navdeep; Shahid, Nida; Singh, Amrendra K.

doi:10.1016/j.jorganchem.2023.122802

Journal of Organometallic Chemistry

2023

DOI: 10.1016/j.jorganchem.2023.122802

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Insights into the effect of contact ion-pairs on C H bond activation for the synthesis of Ru(III)-NHC complexes: A combined experimental and computational study

Navdeep Srivastava

Nida Shahid

Amrendra K. Singh

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2024

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Cited by 2 publications

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Halide-Assisted Electrophilic C–H Activation in Aqueous Acid and Salt Solutions for the Synthesis of Ru(III)-Abnormal NHC Complexes

Shahid,

Budhija,

Singh

2024

Organometallics

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Synthesis of Ru(III)-aNHC complexes 1a' and 1b' has been achieved in the aqueous acid medium at ambient temperature. The abnormal binding mode of NHC through this method was undoubtedly confirmed by the synthesis of Ru(III)-aNHC complex 2a' from the C(2)-methylated ligand precursor. The conversion of abnormal to normal NHC complexes (1a and 1b) was observed in the reaction medium. A pyridine-rollover mechanism for the conversion of abnormal to normal NHC has been proposed and validated by suitable substitution at the ligand backbone. Complexes 3a (Ru-nNHC) and 3a' (Ru-aNHC) were prepared with the bidentate ligand precursor having a Mesubstituted pyridine to prohibit the "pyridine-rollover" pathway. The conversion of abnormal NHC complex 3a' to the normal NHC complex 3a was found to be suppressed in aqueous solutions at room temperature as the λ max for 3a' remained the same even after 15 days, suggesting the role of C(3)-H of pyridine in the process. An investigation of this synthetic protocol in various aqueous acid/salt solutions indicates that Cl − ions are required to form the complexes, indicating a halide-assisted C−H activation pathway. All complexes have been characterized using various spectroscopic techniques. The molecular structures of complexes 1a', 1b, 2a', and 3a have been determined using the single-crystal X-ray diffraction technique.

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Halide-Assisted Electrophilic C–H Activation in Aqueous Acid and Salt Solutions for the Synthesis of Ru(III)-Abnormal NHC Complexes

Shahid,

Budhija,

Singh

2024

Organometallics

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Phosphine-free Ru(ii)–CNC pincer complexes with mixed protic- and classical-NHCs in the same molecule for hydrogen production via oxidant-free benzyl alcohol dehydrogenation to benzoic acids

Srivastava,

Meena,

Singh

2024

New J. Chem.

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Insights into the effect of contact ion-pairs on C H bond activation for the synthesis of Ru(III)-NHC complexes: A combined experimental and computational study

Cited by 2 publications

References 86 publications

Halide-Assisted Electrophilic C–H Activation in Aqueous Acid and Salt Solutions for the Synthesis of Ru(III)-Abnormal NHC Complexes

Halide-Assisted Electrophilic C–H Activation in Aqueous Acid and Salt Solutions for the Synthesis of Ru(III)-Abnormal NHC Complexes

Phosphine-free Ru(ii)–CNC pincer complexes with mixed protic- and classical-NHCs in the same molecule for hydrogen production via oxidant-free benzyl alcohol dehydrogenation to benzoic acids

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