节点文献

Investigation of adsorption of surfactant at the air-water interface with quantum chemistry method

  • 推荐 CAJ下载
  • PDF下载
  • 不支持迅雷等下载工具，请取消加速工具后下载。

【Author】 CHEN MeiLing1,WANG ZhengWu2,WANG HaiJun1,ZHANG GeXin1 & TAO FuMing3 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

【摘要】 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 inves-tigated 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 in-crease 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.

【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 inves-tigated 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 in-crease 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.

【关键词】 anionic surfactant； quantum chemistry method； density functional theory；
【Key words】 anionic surfactant； quantum chemistry method； density functional theory；
【基金】 Supported by the National Natural Science Foundations of China (Grant Nos. 20676051 and 20573048);the Important Construction Project (Category A) of Shanghai Jiao Tong University (Grant No. AE150085)
  • 【文献出处】 Chinese Science Bulletin ,科学通报(英文版) , 编辑部邮箱 ,2007年11期
  • 【分类号】O647.31
  • 【被引频次】2
  • 【下载频次】69
打印本页
节点文献中：