Adsorption of benzyl alcohol and 1-phenylethanol on graphitized thermal carbon black

被引：0
|
作者：
V. V. Varfolomeeva
A. V. Terent’ev
机构：
[1] Korolev Samara State Aerospace University,
来源：
Russian Journal of Physical Chemistry A | 2010年 / 84卷
关键词：
Potential Energy Surface; Benzyl Alcohol; Intramolecular Hydrogen Bond; Adsorption Heat; Henry Constant;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The adsorption of benzyl alcohol and 1-phenylethanol on graphitized thermal carbon black at 300 K is investigated. Thermodynamic characteristics of the adsorption of conformers stable in the gas phase and in the adsorbed state are determined by a molecular statistics method. The geometry of the molecules is optimized using the MP2 and B3LYP methods with a 6-311++G(d,p) basis set. Using the PBE0/6-31G(d) method, it is established that, in the adsorption of benzyl alcohol, two types of interactions, CH…O and OH…πGTCB, occur. It is shown that, in 1-phenylethanol, intramolecular interactions are maintained.
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页码：1592 / 1597
页数：5
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