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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structural and Energetics Studies of Tri- and Tetra-tert-butylmethane
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Structural and Energetics Studies of Tri- and Tetra-tert-butylmethane

机译：三叔丁基甲烷和四叔丁基甲烷的结构和能量学研究

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摘要

Applying the G3 and G3 (MP2) models and using both the isodesmic and atomization schemes, the heats of formation (△H_f) at 0 and 298 K are calculated for mono-tert-butylmethane (2,2-dimethylpropane or neopentane, abbreviated as mono-TBM), di-tert-butylmethane (di-TBM), tri-tert-butylmethane (tri-TBM), and tetra-tert-butylmethane (tetra-TBM). Upon examining the results, it is found that all of the calculated △H_(1298) values are well within ± 10 kJ mol~(-1) of the available experimental data for the first three compounds. Hence, for tetra-TBM, a compound that has not yet been synthesized, the G3(MP2) results reported in this work should be reliable estimates. Moreover, we have found that the atomization scheme is slightly more suitable for the study of the smaller molecules, while the isodesmic scheme is more suitable for the larger molecules. Structurally, it is found that the equilibrium structures of mono-TBM, di-TBM, tri-TBM, and tetra-TBM have T_d, C_2, C_1, and T symmetry, respectively. The energy-minimized structure of each TBM molecule is determined and all structural parameters are generally in good agreement with the available experimental data. Furthermore, it is found that the innermost C-C bond lengths increase along the series mono-TBM < di-TBM < tri-TBM < tetra-TBM, a trend that is expected from steric consideration.
机译：应用G3和G3（MP2）模型，并使用等离子和原子化方案，计算出单叔丁基甲烷（2,2-二甲基丙烷或新戊烷，缩写为）在0和298 K时的形成热（△H_f）。单-TBM），二-叔丁基甲烷（di-TBM），三-叔丁基甲烷（tri-TBM）和四-叔丁基甲烷（tetra-TBM）。通过检查结果，发现所有计算出的△H_（1298）值都在前三种化合物的可用实验数据的±10 kJ mol〜（-1）之内。因此，对于尚未合成的四-TBM，在这项工作中报告的G3（MP2）结果应该是可靠的估计。此外，我们发现雾化方案稍微更适合于较小分子的研究，而等渗方案则更适合于较大分子的研究。在结构上，发现单-TBM，双-TBM，三-TBM和四-TBM的平衡结构分别具有T_d，C_2，C_1和T对称性。确定每个TBM分子的能量最小化结构，并且所有结构参数通常与可用的实验数据完全吻合。此外，发现最里面的C-C键长度沿着单-TBM <二-TBM <三-TBM <四-TBM系列增加，这是从空间考虑考虑的趋势。

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