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• W2528355827 endingPage "10766" @default.
• W2528355827 startingPage "10751" @default.
• W2528355827 abstract "The kinetics of the reaction of Ph3SnH with excess •Cr(CO)3C5Me5 = •Cr, producing HCr and Ph3Sn-Cr, was studied in toluene solution under 2-3 atm CO pressure in the temperature range of 17-43.5 °C. It was found to obey the rate equation d[Ph3Sn-Cr]/dt = k[Ph3SnH][•Cr] and exhibit a normal kinetic isotope effect (kH/kD = 1.12 ± 0.04). Variable-temperature studies yielded ΔH‡ = 15.7 ± 1.5 kcal/mol and ΔS‡ = -11 ± 5 cal/(mol·K) for the reaction. These data are interpreted in terms of a two-step mechanism involving a thermodynamically uphill hydrogen atom transfer (HAT) producing Ph3Sn• and HCr, followed by rapid trapping of Ph3Sn• by excess •Cr to produce Ph3Sn-Cr. Assuming an overbarrier of 2 ± 1 kcal/mol in the HAT step leads to a derived value of 76.0 ± 3.0 kcal/mol for the Ph3Sn-H bond dissociation enthalpy (BDE) in toluene solution. The reaction enthalpy of Ph3SnH with excess •Cr was measured by reaction calorimetry in toluene solution, and a value of the Sn-Cr BDE in Ph3Sn-Cr of 50.4 ± 3.5 kcal/mol was derived. Qualitative studies of the reactions of other R3SnH compounds with •Cr are described for R = nBu, tBu, and Cy. The dehydrogenation reaction of 2Ph3SnH → H2 + Ph3SnSnPh3 was found to be rapid and quantitative in the presence of catalytic amounts of the complex Pd(IPr)(P(p-tolyl)3). The thermochemistry of this process was also studied in toluene solution using varying amounts of the Pd(0) catalyst. The value of ΔH = -15.8 ± 2.2 kcal/mol yields a value of the Sn-Sn BDE in Ph3SnSnPh3 of 63.8 ± 3.7 kcal/mol. Computational studies of the Sn-H, Sn-Sn, and Sn-Cr BDEs are in good agreement with experimental data and provide additional insight into factors controlling reactivity in these systems. The structures of Ph3Sn-Cr and Cy3Sn-Cr were determined by X-ray crystallography and are reported. Mechanistic aspects of oxidative addition reactions in this system are discussed." @default.
• W2528355827 created "2016-10-14" @default.
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• W2528355827 date "2016-10-05" @default.
• W2528355827 modified "2023-10-18" @default.
• W2528355827 title "Thermodynamic, Kinetic, Structural, and Computational Studies of the Ph₃Sn–H, Ph₃Sn–SnPh₃, and Ph₃Sn–Cr(CO)₃C₅Me₅ Bond Dissociation Enthalpies" @default.
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• W2528355827 doi "https://doi.org/10.1021/acs.inorgchem.6b01978" @default.
• W2528355827 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27704803" @default.
• W2528355827 hasPublicationYear "2016" @default.
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