标题：Hydrogen bond network of 1-alkyl-3-methylimidazolium ionic liquids: A network theory analysis
作者：Xiong, Z.;Gao, J.;Zhang, D.;Liu, C.
作者机构：[Xiong, Z] Key Lab of Colloid and Interface Chemistry, Shandong University, Ministry of Education, Jinan, 250100, China;[ Gao, J] Key Lab of Colloid a 更多
通讯作者地址：[Gao, J]Shandong Univ, Sch Chem & Chem Engn, Minist Educ, Key Lab Colloid & Interface Chem,Inst Theoret Che, Jinan 250100, Peoples R China.
来源：Journal of theoretical & computational chemistry
关键词：cluster;degree;hydrogen bonds;molecular modeling;Network theory;room-temperature ionic liquids
摘要：Hydrogen bond is a key factor in the determination of structures and properties of room-temperature ionic liquids. Connections of these hydrogen bonds form a network. In this work, we analyzed the hydrogen bond network of 1-alkyl-3-methylimidazolium ionic liquids using network theory. A two-dimensional view of the hydrogen bond network has been generated, the connection pattern shown that the average length of line shape connection is 2.44 to 2.77 for six 1-alkyl-3-methylimidazolium ionic liquids, and the connection patterns are different for short and long alkyl side chain length. The degree of each ion was calculated and analyzed. The nodes with zero degree were adopted to detect the boundary of the clusters in the ionic liquids, which have no hydrogen bond connected with neighbor ions. This work indicates that the network analysis method is useful for understanding and predicting the structure and function of RTILs.