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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Complete Set of Critical Points on the C_(60)H~+Potential Energy Surface
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Complete Set of Critical Points on the C_(60)H~+Potential Energy Surface

机译：C_（60）H〜+势能面的完整临界点集

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摘要

To calculate the proton affinity of fullerene (C_(60)), density functional theory was used to determine the global minimum energy structures of both fullerene and its protonated forms. Vibrational frequency calculations were used to check the nature of these predicted structures. In the protonation of C_(60) in the gas phase, the proton preferentially lies above the carbon atoms at a distance of 1.10_, which suggests a bond of covalent nature. The proton affinity for fullerene was calculated as 201.8 kcal/mol, compared with the experimental value between 204 and 207 kcal/mol obtained by proton-transfer bracketing studies using Fourier transform mass spectrometry. All five transition states for intramolecular proton transfer in fullerene were found, three for the first time. The activation energy (E_a) barriers for proton migration were calculated and ranged from 27 to 90 kcal/mol. Different functional groups attached to fullerenes, and their influence on E_a values are discussed, as are all the possible proton transfers for nonfunctionalized fullerenes.
机译：为了计算富勒烯的质子亲和力（C_（60）），使用密度泛函理论确定富勒烯及其质子化形式的全局最小能级结构。振动频率计算用于检查这些预测结构的性质。在气相中C_（60）的质子化中，质子优先位于碳原子上方，且相距1.10_，这表明存在共价键。与富勒烯的质子亲和力计算为201.8 kcal / mol，而使用傅立叶变换质谱法通过质子转移包围研究获得的实验值在204和207 kcal / mol之间。发现了富勒烯中分子内质子转移的所有五个过渡态，第一次是三个。计算了质子迁移的活化能（E_a）势垒，范围为27至90 kcal / mol。讨论了与富勒烯连接的不同官能团及其对E_a值的影响，以及对所有未官能化富勒烯的可能质子转移。

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