Using ami hamiltonian in prediction of benzaldehydes sorption on soil

作     者：Lijun Jin Pan Guo Liansheng Wang Zhongbo Wei Zheng Zhang 

作者机构：State Key Laboratory of Pollution Control and Resource Reuse Department of Environmental Science and Engineering Nanjing University Nanjing 210093 P.R. China Department of Chemistry Nanjing University Nanjing 210093 P.R. China 

出 版 物：《Toxicological & Environmental Chemistry》 

年 卷 期：1998年第67卷第3-4期

页      面：471-479页

主　　题：QSPR substituted benzaldehydes sorption coefficient AMI hamiltonian 

摘      要：The sorption behavior of 15 substituted benzaldehydes on natural soil has been reported. It was found that most of the sorption isotherms were nonlinear, log Kf correlated poorly with log Kow and log Sw. Descriptors derived from quantum computation were used to develop a QSPR model, which could be used to predict the log Kf of similar compounds. This study snowed that the gap (ΔE) between the energy of the lowest unoccupied molecular orbital and the energy of the highest occupied molecular orbital was the principle factor controlling the sorption behavior of tested chemicals. Other important variables contained the most positive net atomic charge on an atom (q+ ) and final heat of formation (HF). This shows that chemosorption and physical adsorption may be the fundamental process for benzaldehydes sorption on natural soil other than lipophilic partitioning.