Photolysis of Isoelectronic Ruthenium Nitrosyl and Diazonium Complexes in Frozen PVC Matrices: Retention of Dinitrogen on Ruthenium Following Photochemical Phenyl Radical Loss

Thornley, Wyatt A.; Bitterwolf, Thomas E.

doi:10.1002/ejic.201501100

Cited by 3 publications

(2 citation statements)

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“…It has been reported that the S atom easily coordinates with the Cu ( Scheme 5 ) [ 28 , 29 , 30 ]. The coordination of DMSO with intermediate A resulted in the formation of intermediate B ([ B − I] + , m/z = 332.0387, please see Supplementary Materials Figure S4 ) [ 31 , 32 ]. It should be noted that in this step we only considered DMSO as a neutral nucleophile.…”

Section: Resultsmentioning

confidence: 99%

Mechanistic Study of Copper-Catalyzed C-H Hydroxylation/C-S Coupling by ESI-HR MS and DFT Calculations

Cai

Zhou

et al. 2017

Molecules

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The reaction mechanism of Cu-catalyzed C-H hydroxylation/C-S coupling was studied using electrospray ionization high resolution mass spectrometry (ESI-HR MS) and density functional theory calculations (DFT). Notably, a series of CuI and CuIII complexes were observed as key intermediates and identified using ESI-HR MS. Furthermore, a catalyst cycle involving proton abstraction/oxidative addition/reductive elimination was proposed. This study is important and valuable with respect to C-H functionalization.

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Section: Resultsmentioning

confidence: 99%

Mechanistic Study of Copper-Catalyzed C-H Hydroxylation/C-S Coupling by ESI-HR MS and DFT Calculations

Cai

Zhou

et al. 2017

Molecules

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“…Alongside their interest in the understanding of important biological processes implicating nitric oxide [3], these molecules possess the potential for efficient optical data storage based on long-lived metastable states (MS) [15,16].…”

Section: Introductionmentioning

confidence: 99%

Structural and Optical Properties of Metal-Nitrosyl Complexes

Daniel

Gourlaouen

2019

Molecules

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The electronic, structural and optical properties (including Spin–Orbit Coupling) of metal nitrosyl complexes [M(CN)5(NO)]2− (M = Fe, Ru or Os) are investigated by means of Density Functional Theory, TD-DFT and MS-CASPT2 based on an RASSCF wavefunction. The energy profiles connecting the N-bound (η1-N), O-bound (η1-O) and side-on (η2-NO) conformations have been computed at DFT level for the closed shell singlet electronic state. For each structure, the lowest singlet and triplet states have been optimized in order to gain insight into the energy profiles describing the conformational isomerism in excited states. The energetics of the three complexes are similar—with the N-bound structure being the most stable—with one exception, namely the triplet ground state of the O-bound isomer for the iron complex. The conformation isomerism is highly unfavorable in the S0 electronic state with the occurrence of two energy barriers higher than 2 eV. The lowest bands of the spectra are assigned to MLCTNO/LLCTNO transitions, with an increasing MLCT character going from iron to osmium. Two low-lying triplet states, T1 (MLCTNO/LLCTNO) and T2 (MLCTNO/ILNO), seem to control the lowest energy profile of the excited-state conformational isomerism.

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Chemical bonding alteration upon electronic excitation in transition metal complexes

Daniel

Gourlaouen

2017

Coordination Chemistry Reviews

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Photolysis of Isoelectronic Ruthenium Nitrosyl and Diazonium Complexes in Frozen PVC Matrices: Retention of Dinitrogen on Ruthenium Following Photochemical Phenyl Radical Loss

Abstract: 2 , has previously been shown to result in generation of the phenyl radical, presumably through decomposition a photogenerated diazenyl radical. Examination of this photolysis

Cited by 3 publications

References 44 publications

Mechanistic Study of Copper-Catalyzed C-H Hydroxylation/C-S Coupling by ESI-HR MS and DFT Calculations

Mechanistic Study of Copper-Catalyzed C-H Hydroxylation/C-S Coupling by ESI-HR MS and DFT Calculations

Structural and Optical Properties of Metal-Nitrosyl Complexes

Chemical bonding alteration upon electronic excitation in transition metal complexes

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