Predicting the Decomposition Temperature of Ionic Liquids by the Quantitative Structure鈥揚roperty Relationship Method Using a New Topological Index

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• 作者：Fangyou Yan ; Shuqian Xia ; Qiang Wang ; Peisheng Ma
• 刊名：Journal of Chemical & Engineering Data
• 出版年：2012
• 出版时间：March 8, 2012
• 年：2012
• 卷：57
• 期：3
• 页码：805-810
• 全文大小：300K
• 年卷期：v.57,no.3(March 8, 2012)
• ISSN：1520-5134

文摘

In this work a new topological index (TI) was proposed based on atom characteristics (e.g., atom radius, atom electronegativity, etc.) and atom positions in the hydrogen-suppressed molecule structure. Using the TIs, a multiple linear regression (MLR) model was developed for predicting the decomposition temperature (T_d) of 158 ionic liquids (ILs), which are based on imidazolium, pyridinium, pyrrolidinium, ammonium, phosphonium, sulfonium, and guanidinium. Because ILs are a class of molten salts which are composed entirely of cations and anions, in general, the descriptors for ILs are calculated from cations and anions separately, and the interaction between them is neglected. In this study, except for the two sets of TIs generated from cations and anions, a third TI was proposed to depict the interaction of anions and cations. The regression coefficient (R²) and the overall average absolute deviation (AAD) are 0.893 and 3.07 %, respectively.