Torsional potential about the central carbon-carbon bond in perfluoro-n-butane
Torsional potential about the central carbon-carbon bond in perfluoro-n-butane
复制标题
全氟正丁烷中心碳-碳键的扭转势
DOI：
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发表时间：
1992
期刊：
影响因子：
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通讯作者：
D. Dixon
中科院分区：
文献类型：
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作者：
D. Dixon
用从头算分子轨道理论计算了全氟正丁烷中心C-C键的扭转势能面。在DZ+Dc基组水平上，优化了两个极小值(扭转-反和Guche)和三个过渡态(反、120和syn)的几何构型。通过力常数计算确定了驻点。在全极化双ζ基组下，在MP-2水平上得到了最终能量。全局极小值是抗扭度，电子能面上的高能为1.48千卡/摩尔
The potential energy surface for torsion about the central C-C bond in perfluoro-n-butane has been calculated by using ab initio molecular orbital theory. The geometries of the two minima (twist-anti and gauche) and the three transition states separating the minima (anti, 120 o , and syn) were optimized at the DZ+D c basis set level. The stationary points were confirmed by force constant calculations. Final energies were obtained at the MP-2 level with a full polarized double-ζ basis set. The global minimum is the twist-anti with the gauche 1.48 kcal/mol higher in energy on the electronic energy surface