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寂寞稻草人

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虫号: 1714334
注册: 2012-03-24
性别: GG
专业: 理论和计算化学

[求助] 物理化学公式求解标准摩尔吉布斯自由能

请求各位大神，根据物理化学公式（deltagrxn=deltag0+rtlnq）计算出：1mol/l 和12.9mol/l 对应得deltagsol=-3.0kcal/mol 和-6.0kcal/mol和deltagsol=-5.0kcal/mol 和-11.1kcal/mol，谢谢文献doi：10.1021/jacs.7b03548

We also calculated the reaction Gibbs free energies of different numbers of DMF solvent molecules binding to Ni(NaCO3)2 to identify the suitable number of explicit DMF molecules to solvate sodium atoms. The reaction free energies in solution, ΔGsol, were calculated using two different DMF concentrations, 1M and 12.9M. The latter represents the concentration of DMF in pure liquid DMF computed from the density of DMF (0.944 g/ml) and molar mass of DMF (73.09 g/mol). Under the reaction conditions, the DMF concentration is expected to be lower than 12.9 M. The concentration corrections to Gibbs free energies of reaction were calculated using ΔGrxn = ΔG⁰ + RTlnQ (T = 298.15 K). Calculations indicate that adding 2 or 3 DMF molecules per sodium to make the sodium four- or five-coordinate, respectively, is the most favorable thermodynamically. In this study, we used four-coordinate sodium and chose Ni(NaCO3)2•4DMF as the active catalyst.

                                                                              DeltaGsol
                                                                        【DMF】 [DMF]
                                                                           =1M    =12.9 M
Ni(NaCO3)2 + 2DMF → Ni(NaCO3)2•2DMF       -3.0    -6.0
Ni(NaCO3)2 + 4DMF → Ni(NaCO3)2•4DMF       -5.0    -11.1
Ni(NaCO3)2 + 6DMF → Ni(NaCO3)2•6DMF       -2.5    -11.6
Ni(NaCO3)2 + 8DMF → Ni(NaCO3)2•8DMF          2.9    -9.3

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