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.
引用
收藏
页码：1592 / 1597
页数：5
相关论文
共 65 条
[1]  
Varfolomeeva V. V.(2008)undefined Zh. Fiz. Khim. 82 1033-undefined
[2]  
Terent’ev A. V.(2007)undefined J. Phys. Chem. A 111 8598-undefined
[3]  
Buryak A. K.(2001)undefined Phys. Chem. Chem. Phys. 3 4684-undefined
[4]  
Shin-ya K.(2000)undefined Chem. Phys. Lett. 319 375-undefined
[5]  
Sugeta Y.(1980)undefined Acta Chem. Scand. A 34 449-undefined
[6]  
Shin S.(2005)undefined J. Phys. Chem. A 109 2233-undefined
[7]  
Le Barbu K.(2000)undefined J. Phys. Chem. A 104 1430-undefined
[8]  
Lahmani F.(2000)undefined J. Org. Chem. 65 755-undefined
[9]  
Mons M.(1989)undefined Can. J. Chem. 67 1015-undefined
[10]  
Dessent C. E. H.(1991)undefined J. Am. Chem. Soc. 113 4422-undefined
1234567