Electrochemical and density functional theory study of bis(cyclopentadienyl) mono(β-diketonato) titanium(IV) cationic complexes

Kuhn, Annemarie; Conradie, Jeanet

doi:10.1016/j.electacta.2010.08.086

Cited by 30 publications

(11 citation statements)

References 25 publications

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“…A means was therefore successfully developed by which reduction potentials in nitrobenzenes may be predicted theoretically. This study is presently extended to also include bidentate ligands and organo‐metallic complexes.…”

Section: Discussionmentioning

confidence: 99%

Reduction potentials of para‐substituted nitrobenzenes—an infrared, nuclear magnetic resonance, and density functional theory study

Kuhn

Eschwege

Conradie

2011

J of Physical Organic Chem

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Formal reduction potentials, E°′, of a series of 12 para‐substituted nitrobenzenes (R―C6H4―NO2, where R═NH(CH3), NH2, OCH3, CH3, H, OCO(CH3), Cl, CF3, CO(CH3), CO(H), CN, and NO2) were measured and related to experimental parameters and the calculated descriptors: the lowest unoccupied molecular orbital (LUMO) energy (ELUMO), electron affinity (EA), electrophilicity index (ω), and relative group electronegativity (χR). Excellent correlation was obtained in the linear relationship between E°′ and both ELUMO (R2 > 0.99) and ω, followed by EA, χR, experimental δ1H nuclear magnetic resonance (NMR), infrared asymmetric NO2 stretching frequency (νas), and lastly, δ13C NMR. Calculated ELUMO was found to provide the most convenient theoretical means for predicting experimental E°′ while, together with ω, also giving the highest degree of accuracy. Copyright © 2011 John Wiley & Sons, Ltd.

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Section: Discussionmentioning

confidence: 99%

Reduction potentials of para‐substituted nitrobenzenes—an infrared, nuclear magnetic resonance, and density functional theory study

Kuhn

Eschwege

Conradie

2011

J of Physical Organic Chem

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“…Various parameters can be used to describe the electronic effect of the substituent groups R and R 0 of which the pK a of the free b-diketone and the Gordy scale group electronegativities (v R + v R 0 ) are often used [21,22,[37][38][39][40][41][42].…”

Section: Resultsmentioning

confidence: 99%

Prediction of chemical and electrochemical oxidation potentials of β-diketonatobis(triphenylphosphite)rhodium(I) complexes: A DFT study

Conradie

2012

Inorganica Chimica Acta

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“…Copper-β-diketone coordination compounds have been studied extensively, 97,98 due to their wide application in the industry as catalysts. 99 The electrochemical reduction of several β-diketones 100 and their metal-β-diketone complexes [101][102][103][104] has previously been shown to be dependent on the type of substituent groups attached to them. The electrochemical properties of metal-β-diketone complexes are also related to their kinetic activity towards substitution and oxidative addition.…”

Section: β-Diketone Organometallic Complexesmentioning

confidence: 99%

Recent advances of organometallic complexes in emerging photovoltaics

Gao

et al. 2021

Journal of Polymer Science

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Organometallic complexes (OMCs) consisting of organic and metal active moieties have shown immense potential for application in solar cells. The diverse structure, rich porosity, and unique charge centers of OMCs enable them to be functional in solar cells. In this review, we introduced four types of OMCs, such as crown organometallic complexes, β-diketone metal complexes, cyclometallic complexes, and main chain metal-containing polymers, providing an in-depth analysis of the structure-performance relationship. OMCs could serve as active or interlayer materials in a variety of solar cell systems such as organic solar cells, perovskite solar cells, and dye-sensitized solar cells, especially some metals to improve the photoelectric performance of the device as dopants. In the end, perspectives on the opportunities and challenges of OMCs are given.

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Electrochemical and density functional theory study of bis(cyclopentadienyl) mono(β-diketonato) titanium(IV) cationic complexes

Cited by 30 publications

References 25 publications

Reduction potentials of para‐substituted nitrobenzenes—an infrared, nuclear magnetic resonance, and density functional theory study

Reduction potentials of para‐substituted nitrobenzenes—an infrared, nuclear magnetic resonance, and density functional theory study

Prediction of chemical and electrochemical oxidation potentials of β-diketonatobis(triphenylphosphite)rhodium(I) complexes: A DFT study

Recent advances of organometallic complexes in emerging photovoltaics

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