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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Fluorinated Organosilicon Cations: A Comparison of Potential Energy Surfaces for SiC_2X_n~+ where X Is H or F and n = 1, 3, and 5
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Fluorinated Organosilicon Cations: A Comparison of Potential Energy Surfaces for SiC_2X_n~+ where X Is H or F and n = 1, 3, and 5

机译：氟化有机硅阳离子：SiC_2X_n〜+的势能面比较，其中X为H或F，n = 1、3和5

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摘要

Ab initio molecular orbital calculations are reported for ions SiC_2F~+, SiC_2H_2F~+, SiC_2HF_2~+, SiC_2F_3~+, and SiC_2F_5~+. Structure optimizations were performed for several minima at both HF/6-31G(d,p) and MP2(full)/6-31G(d,p). For the SiC_2H_2F~+ and SiC_2HF_2~+ potential energy surfaces transition structures for interconversion between ions were optimized at HF/6-31G(d,p) and profiles for interconversion between various isomers are given. The SiC_2F_5~+ potential energy surface is remarkably flat and has been examined at both HF/6-31G(d,p) and MP2(full)/6-31G(d,p) levels. The five potential energy surfaces reported here are compared with those of the analogous ions in which the fluorine atoms are replaced by hydrogens.
机译：报告了离子SiC_2F〜+，SiC_2H_2F〜+，SiC_2HF_2〜+，SiC_2F_3〜+和SiC_2F_5〜+的从头算分子轨道计算。对HF / 6-31G（d，p）和MP2（full）/ 6-31G（d，p）的几个最小值进行了结构优化。对于SiC_2H_2F〜+和SiC_2HF_2〜+势能面，在HF / 6-31G（d，p）下优化了离子间相互转换的过渡结构，并给出了各种异构体之间相互转换的分布图。 SiC_2F_5〜+势能表面非常平坦，并且已经在HF / 6-31G（d，p）和MP2（full）/ 6-31G（d，p）水平下进行了检查。将此处报告的五个势能面与其中氟原子被氢取代的类似离子的势能面进行比较。

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