| Investigation of adsorption of surfactant at the air-water interface with quantum chemistry method |
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| 作者姓名： | CHEN MeiLing WANG ZhengWu WANG HaiJun ZHANG GeXin TAO FuMing |
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| 作者单位： | [1]School of Chemistry and Materials Engineering, Southern Yangtze University, Wuxi 214122, China [2]Department of Food Science ＆ Technology, School of Agriculture and Biology, Shanghai Jiao Tong University, Shanghai 201101 China [3]Department of Chemistry and Biochemistry, California State University, Fullerton, Califomia 92834, USA |
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| 基金项目： | Supported by the National Natural Science Foundations of China （Grant Nos. 20676051 and 20573048） and the Important Construction Project （Category A） of Shanghai Jiao Tong University （Grant No. AE150085） |
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| 摘 要： | Density functional theory （DFT） of quantum chemistry was used to optimize the configuration of the anionic surfactant complexes CH3（CH2）7OSO3^- （H2O）n （n=0-6） and calculate their molecular frequencies at the B3LYP/6-311＋G^＊ level. The interaction of CH3（CH2）7OSO3^- with 1 to 6 water molecules was investigated at the air-water interface with DFT. The results revealed that the hydration shell was formed in the form of H-bond between the hydrophilic group of CH3（CH2）7OSO3^- and 6 waters. The strength of H-bonds belongs to medium. Binding free energy revealed that the hydration shell was stable. The increase of the number of water molecules will cause increases of the total charge of hydrophilic group and S10-O9-C8 bond angle, but decreases of the alkyl chain length and the bond lengths of S10-O11, S10-O12 as well as S10-O13, respectively.
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| 关 键 词： | 表面活性剂 阴离子 量子化学方法 密度功能理论 |
| 收稿时间： | 19 May 2006 |
| 修稿时间： | 2006-05-192007-01-28 |
Investigation of adsorption of surfactant at the air-water interface with quantum chemistry method |
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| CHEN MeiLing WANG ZhengWu WANG HaiJun ZHANG GeXin TAO FuMing.Investigation of adsorption of surfactant at the air-water interface with quantum chemistry method[J].Chinese Science Bulletin,2007,52(11):1451-1455. |
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| Authors: | Chen MeiLing Wang ZhengWu Wang HaiJun Zhang GeXin Tao FuMing |
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| Institution: | (1) School of Chemistry and Materials Engineering, Southern Yangtze University, Wuxi, 214122, China;(2) Department of Food Science & Technology, School of Agriculture and Biology, Shanghai Jiao Tong University, Shanghai, 201101, China;(3) Department of Chemistry and Biochemistry, California State University, Fullerton, California 92834, USA |
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| Abstract: | Density functional theory (DFT) of quantum chemistry was used to optimize the configuration of the anionic surfactant complexes
CH3(CH2)7OSO
3
−
(H2O)n (n=0–6) and calculate their molecular frequencies at the B3LYP/6-311+G* level. The interaction of CH3(CH2)7OSO
3
−
with 1 to 6 water molecules was investigated at the air-water interface with DFT. The results revealed that the hydration
shell was formed in the form of H-bond between the hydrophilic group of CH3(CH2)7OSO
3
−
and 6 waters. The strength of H-bonds belongs to medium. Binding free energy revealed that the hydration shell was stable.
The increase of the number of water molecules will cause increases of the total charge of hydrophilic group and S10-O9-C8
bond angle, but decreases of the alkyl chain length and the bond lengths of S10-O11, S10-O12 as well as S10-O13, respectively.
Supported by the National Natural Science Foundations of China (Grant Nos. 20676051 and 20573048) and the Important Construction
Project (Category A) of Shanghai Jiao Tong University (Grant No. AE150085) |
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| Keywords: | anionic surfactant quantum chemistry method density functional theory |
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