作　　者： ; ; ; ; ;

机构地区： 南开大学化学学院化学系

出　　处： 《无机化学学报》 2004年第2期181-185,共5页

摘　　要： National Pesticide Engineering Research Center,Nankai University,Tianjin3000 71)abstract:Chiral recognition is an attractive subject in the area of host-guest chemis try.Conformation study is per-formed to understand chiral recognition of zinc porphyrin with imidazole derivatives on a molecular level.The molecular reco gnition of three novel chiral zinc porphyrin(1-3)abstract:with four types of imidazole d erivatives was stud-ied.The conformation searching of this host-guest system w as studied by using simulated annealing method on the basis of Tripos force fiel d.The different minimal energy conformation of imidazole combind with porphyrin was studied.The quantum chemistry calculation was performed to calculate the sin gle-point energies of the host-guest system.The minimal energy conformation of ZnT(o-BocAla)abstract:APP(3)abstract:-Im showed that Im attaching from the single-side chain o f the host had the reasonable configuration than that from the three-side chain .The former also had the lower energy than the latter.And the quantum chemistry calculation results of orbital energy,Δ E L-H ,and atomic net charge revealed the same way.The results illumate that combi nation oriention of the host-guest system is the single chain of the hosts. National Pesticide Engineering Research Center,Nankai University,Tianjin3000 71)abstract:Chiral recognition is an attractive subject in the area of host-guest chemis try.Conformation study is per-formed to understand chiral recognition of zinc porphyrin with imidazole derivatives on a molecular level.The molecular reco gnition of three novel chiral zinc porphyrin(1-3)abstract:with four types of imidazole d erivatives was stud-ied.The conformation searching of this host-guest system w as studied by using simulated annealing method on the basis of Tripos force fiel d.The different minimal energy conformation of imidazole combind with porphyrin was studied.The quantum chemistry calculation was performed to calculate the sin gle-point energies of the host-guest system.The minimal energy conformation of ZnT(o-BocAla)abstract:APP(3)abstract:-Im showed that Im attaching from the single-side chain o f the host had the reasonable configuration than that from the three-side chain .The former also had the lower energy than the latter.And the quantum chemistry calculation results of orbital energy,Δ E L-H ,and atomic net charge revealed the same way.The results illumate that combi nation oriention of the host-guest system is the single chain of the hosts.

关 键 词： 手性锌卟啉 咪唑 分子识别 构象分析 模拟退火 量子化学

领　　域： [理学] [理学] [理学] [理学]