Highly Effective Pincer-Ligated Iridium Catalysts for Alkane Dehydrogenation. DFT Calculations of Relevant Thermodynamic, Kinetic, and Spectroscopic Properties

2004 ◽  
Vol 126 (40) ◽  
pp. 13044-13053 ◽  
Author(s):  
Keming Zhu ◽  
Patrick D. Achord ◽  
Xiawei Zhang ◽  
Karsten Krogh-Jespersen ◽  
Alan S. Goldman
Keyword(s):  
Dft Calculations ◽  
Spectroscopic Properties ◽  
Iridium Catalysts ◽  
Alkane Dehydrogenation ◽  
Highly Effective

Synthesis, spectroscopic properties and DFT calculations of a novel multipolar azo dye and its zinc(II) complex

2017 ◽  
Vol 84 ◽  
pp. 103-108 ◽  
Author(s):  
Barbara Panunzi ◽  
Fabio Borbone ◽  
Amedeo Capobianco ◽  
Simona Concilio ◽  
Rosita Diana ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Azo Dye ◽  
Spectroscopic Properties

Dithienosilole extended BODIPYs: Synthesis and spectroscopic properties

2019 ◽  
Vol 23 (06) ◽  
pp. 664-670 ◽  
Author(s):  
Yijuan Sun ◽  
Lizhi Gai ◽  
Yitong Wang ◽  
Zhirong Qu ◽  
Hua Lu
Keyword(s):  
Absorption Coefficient ◽  
Dft Calculations ◽  
Knoevenagel Condensation ◽  
Spectroscopic Properties ◽  
Condensation Reactions ◽  
Spectral Bands ◽  
Spectral Shifts ◽  
Td Dft

3,/3,5-Dithienosilole-vinyl-BODIPYs were readily synthesized through Knoevenagel condensation reactions. Spectroscopic properties of two dyes in various solvents were investigated. Dyes 1 and 2 show an absorption maxima at 620 and 738 nm with absorption coefficient of 60900 and 77900 [Formula: see text] cm[Formula: see text] in DCM, respectively. Significant red shifts of the main spectral bands are observed relative to that of the parent 1,3,5,7-tetramethyl-BODIPY. TD-DFT calculations reproduce the spectral shifts and experimental spectra.

Continuous-Flow Alkane Dehydrogenation by Supported Pincer-Ligated Iridium Catalysts at Elevated Temperatures

ACS Catalysis ◽  
2018 ◽  
Vol 8 (9) ◽  
pp. 7828-7841 ◽  
Author(s):  
Boris Sheludko ◽  
Molly T. Cunningham ◽  
Alan S. Goldman ◽  
Fuat E. Celik
Keyword(s):  
Continuous Flow ◽  
Elevated Temperatures ◽  
Iridium Catalysts ◽  
Alkane Dehydrogenation

scholarly journals Assembly and Redox-Rich Hydride Chemistry of an Asymmetric Mo2S2 Platform

Molecules ◽  
2020 ◽  
Vol 25 (13) ◽  
pp. 3090
Author(s):  
Alex McSkimming ◽  
Jordan W. Taylor ◽  
W. Hill Harman
Keyword(s):  
Electron Transfer ◽  
Solid State ◽  
Dft Calculations ◽  
Spectroscopic Properties ◽  
Molybdenum Sulfide ◽  
Proton Reduction ◽  
Hydride Complex ◽  
Transfer Processes ◽  
Electron Transfer Processes ◽  
Synthesis Reactions

Although molybdenum sulfide materials show promise as electrocatalysts for proton reduction, the hydrido species proposed as intermediates remain poorly characterized. We report herein the synthesis, reactions and spectroscopic properties of a molybdenum-hydride complex featuring an asymmetric Mo2S2 core. This molecule displays rich redox chemistry with electrochemical couples at E½ = −0.45, −0.78 and −1.99 V vs. Fc/Fc+. The corresponding hydrido-complexes for all three redox levels were isolated and characterized crystallographically. Through an analysis of solid-state bond metrics and DFT calculations, we show that the electron-transfer processes for the two more positive couples are centered predominantly on the pyridinediimine supporting ligand, whereas for the most negative couple electron-transfer is mostly Mo-localized.

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