Benchmark study of bond dissociation energy of Si X (X F, Cl, Br, N, O, H and C) bond using density functional theory (DFT)

Sahar,; Bari, Alina; Irfan, Muhammad; Zara, Zeenat; Eliasson, Bertil; Ayub, Khurshid; Iqbal, Javed

doi:10.1016/j.molstruc.2017.04.066

Cited by 11 publications

(2 citation statements)

References 43 publications

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“…Generally, silicon has a relatively higher oxophilicity than other elements such as carbon. This is also evident from the SiO and CO bond dissociation energies in Me 3 SiOH and Me 3 COH, which are 125 and 97 kcal/mol, respectively. Based on the FT-IR spectra, it can be concluded that the coordination of CO and SO in polar solvents to the Si atom of 1 may weaken the SiH bonding, resulting in the higher reactivity of the hydrides.…”

Section: Resultsmentioning

confidence: 66%

Formate-Catalyzed Selective Reduction of Carbon Dioxide to Formate Products Using Hydrosilanes

Motokura

Nakagawa

Pramudita

et al. 2019

ACS Sustainable Chem. Eng.

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Formate salts were found to be active and selective homogeneous catalysts for the hydrosilylation of CO2. Counter cations and solvents strongly affected their catalytic activity. The use of toluene as a solvent rendered the recyclable catalyst system. Lewis basic polar solvents such as N-methylpyrrolidone and dimethyl sulfoxide significantly accelerated the reaction. The turnover number approached up to 1800. Analyses of the Fourier-transform infrared spectroscopy and in situ 1H nuclear magnetic resonance spectra suggested that the catalysis proceeds via electron donation from the solvent to hydrosilane, thereby accelerating the hydride transfer step.

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Section: Resultsmentioning

confidence: 66%

Formate-Catalyzed Selective Reduction of Carbon Dioxide to Formate Products Using Hydrosilanes

Motokura

Nakagawa

Pramudita

et al. 2019

ACS Sustainable Chem. Eng.

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“…56 Inspired by the previous works on cobalt-catalyzed hydrosilylation of alkynes and enantioselective hydrosilylation of unsaturated bonds, [20][21][22]24 here, we developed a highly enantioselective synthesis of gem-bis (silyl)alkanes enabled by CoBr 2 ,Xantphosand CoBr 2 ,OIP (OIP = oxazoline-iminopyridine)-catalyzed sequential asymmetric double 1,1-hydrosilylation of aliphatic alkynes by using a combination of dihydrosilanes and trihydrosilanes as the silyl source (Scheme 1B). To realize the above transformation, there lie several challenges: (1) how to control the reactivity of two different silanes in which dihydrosilanes have a similar silicon-hydrogen bond dissociation free energy with trihydrosilanes, 57 (2) how to control the complicated regioselectivities in the sequential reaction (1,1versus 1,2-versus 2,1-versus 2,2-bis(silyl)alkanes), 58 and (3) how to achieve the high enantioselectivity in hydrosilylation of 1,2-disubstituted aliphatic alkenes.…”

Section: The Bigger Picturementioning

confidence: 99%

Cobalt-Catalyzed Asymmetric Synthesis of gem-Bis(silyl)alkanes by Double Hydrosilylation of Aliphatic Terminal Alkynes

Guo

Wang

Xing

et al. 2019

Chem

122

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Chiral organosilanes are of great value in asymmetric synthesis, functional materials, and medicinal chemistry. Compared with single-silyl compounds, bis(silyl) ones are understudied because of the lack of the efficient synthetic protocols. The development of efficient synthetic approaches to access bis(silyl) compounds is highly desirable for studying their basic properties and potential utilities. Here, a cobalt-catalyzed sequential double hydrosilylation of aliphatic alkynes was developed to synthesize highly enantioenriched gem-bis(silyl)alkanes. This protocol used simple aliphatic alkynes and silanes to construct valuable chiral gem-bis(silyl)alkanes. The control experiments, isotopic labeling experiments, kinetic studies, and density functional theory calculations were conducted to elucidate the reaction mechanism. The synthetic versatility of gem-bis(silyl)alkanes was demonstrated by the synthesis of chiral organosilanols, a-hydroxysilanes through selective C-Si bond transformation and hydrosilylation of alkynes to construct chiral silanes containing adjacent C-stereocenter and Si-stereocenter.

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Designing indaceno thiophene–based three new molecules containing non-fullerene acceptors as strong electron withdrawing groups with DFT approaches

et al. 2019

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Benchmark study of bond dissociation energy of Si X (X F, Cl, Br, N, O, H and C) bond using density functional theory (DFT)

Cited by 11 publications

References 43 publications

Formate-Catalyzed Selective Reduction of Carbon Dioxide to Formate Products Using Hydrosilanes

Formate-Catalyzed Selective Reduction of Carbon Dioxide to Formate Products Using Hydrosilanes

Cobalt-Catalyzed Asymmetric Synthesis of gem-Bis(silyl)alkanes by Double Hydrosilylation of Aliphatic Terminal Alkynes

Designing indaceno thiophene–based three new molecules containing non-fullerene acceptors as strong electron withdrawing groups with DFT approaches

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