首页>
外文期刊>Data in Brief
>Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes?– Importance of dispersion correction
【24h】
Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes?– Importance of dispersion correction
Electronic and free energy data of density functional theory calculated optimized geometries of the reactants, transition state of the oxidative addition reaction and different reaction products of the [Rh(RCOCHCOCF3)(CO)(PPh3)]?+?CH3I reactions (R?=?C4H3S, C4H3S-C4H2S and C4H3S-C4H2S-C4H2S) are presented to illustrate the influence of the amount of thiophene groups, the implicit solvent and dispersion correction on the calculated energies. All calculations were done with the B3LYP functional, in gas as well as in solvent phase, with and without dispersion correction. The data can save computational chemists time when choosing an appropriate method to calculate reaction energies of oxidative addition reactions. Detailed knowledge of energies involved in the oxidative addition reaction of methyl iodide to rhodium complexes have an important implication in catalysis, for example the Monsanto process where methanol is converted to acetic acid catalysed by a rhodium complex. For more insight in the reported data, see the related research article “Synthesis, characterization, electrochemistry, DFT and kinetic study of the oligothiophene-containing complex [Rh((C4H3S-C4H2S)COCHCOCF3)(CO)(PPh3)]”, published in Polyhedron .
展开▼
机译：密度函数理论的电子和自由能数据计算反应物的优化几何形状，氧化添加反应的过渡状态和[rh（RCOCOCOCF3）（CO）（CO）（PPH3）]αααααααααααααα-ααααααααααααααααααααα-···克隆反应（r？=提出了C4H3S，C4H3S-C4H2S和C4H3S-C4H2S-C4H2S以说明噻吩基团的影响，在计算的能量上的噻吩基团的量，隐式溶剂和色散校正。所有计算均用B3LYP功能，气体以及溶剂相中完成，有和没有分散校正。 The data can save computational chemists time when choosing an appropriate method to calculate reaction energies of oxidative addition reactions.详细了解甲基碘化甲基碘化对铑配合物的能量的高能量在催化方面具有重要意义，例如甲醇转化为铑络合物催化的乙酸的晶型过程。有关报告的数据的更多洞察力，请参阅相关的研究制品“含低噻吩的复合物的合成，表征，电化学，DFT和动力学研究[RH（（C4H3S-C4H2S）Cochcocf3）（CO）（PPH3）]”，发表在多面体。
展开▼
