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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Internal Bond Rotation in Substituted Methyl Radicals,H_2B-CH_2,H_3C-CH_2,H_2N-CH_2,and HO-CH_2:Hardness Profiles
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Internal Bond Rotation in Substituted Methyl Radicals,H_2B-CH_2,H_3C-CH_2,H_2N-CH_2,and HO-CH_2:Hardness Profiles

机译：取代的甲基自由基，H_2B-CH_2，H_3C-CH_2，H_2N-CH_2和HO-CH_2的内部键旋转：硬度分布

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摘要

The energy profiles for the internal bond rotation of substituted methyl radicals, X-CH2 (X = BR2, CR3, NH2, and OH) were examined with B3LYP/6-31G(d) calculations. Energy evaluation of each point along the rotational coordinate was also carried out with single-point calculatioti at the computational levels of B3LYP/ 6-31 l+G(2df,p) and QCISD(T)/6-31 1+G(2df,p). The computed rotational energy profiles, as well as the calculated values for the geometrical parameters, the vibrational frequencies, and the ionization potential, were in reasonuble agreement with previously reported experimental and theoretical results. Except for H3C— CH2 radical, the profiles of chemical potential and hardness along the rotational coordinates present strilting contrast to those expected from the corollary of the principle of maximum hardness. Thus, there seems to be no rigorous reason for hardness to be minimum in the transition state region, in general.
机译：通过B3LYP / 6-31G（d）计算检查了取代甲基X-CH2（X = BR2，CR3，NH2和OH）的内部键旋转的能谱。还使用单点计算在B3LYP / 6-31 l + G（2df，p）和QCISD（T）/ 6-31 1 + G（2df）的计算级别上对沿旋转坐标的每个点进行能量评估，p）。计算出的旋转能分布以及几何参数，振动频率和电离势的计算值与先前报道的实验和理论结果是合理的。除H3C-CH2自由基外，沿旋转坐标的化学势和硬度分布与最大硬度原理的推论所期望的形成鲜明对比。因此，通常似乎没有严格的理由使硬度在过渡态区域中最小。

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