Ideal gas thermodynamic properties of phenol and cresols
Ideal gas thermodynamic properties of phenol and cresols
复制标题
苯酚和甲酚的理想气体热力学性质
DOI：
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发表时间：
1978
期刊：
影响因子：
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通讯作者：
B. Zwolinski
中科院分区：
文献类型：
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作者：
S. A. Kudchadker;A. P. Kudchadker;R. Wilhoit;B. Zwolinski
使用刚性转子谐振子近似计算苯酚、邻甲酚、间甲酚和对甲酚的标准化学热力学性质。 ‐OH 和 ‐CH3 基团的内旋配分函数计算为内旋能级的直接和。假设邻甲酚是两种旋转异构体的混合物。分子参数、基频、内旋转势垒和形成焓的值选自文献中报道的值和一些附加的分子轨道计算。
The standard chemical thermodynamic properties of phenol, o‐cresol, and m‐cresol, and p‐cresol were calculated by use of the rigid rotor harmonic oscillator approximation. The partition functions for internal rotation of ‐OH and ‐CH3 groups were calculated as a direct sum over the internal rotation energy levels. It was assumed that o‐cresol is a mixture of two rotational isomers. Values of molecular parameters, fundamental frequencies, potential barriers to internal rotation and enthalpies of formation were selected from among those reported in the literature and from some additional molecular orbital calculations.