摘要
National Pesticide Engineering Research Center,Nankai University,Tianjin3000 71)abstract:Chiral recognition is an attractive subject in the area of host-vip 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-vip 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-vip 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-vip 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-vip 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-vip 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-vip 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-vip system is the single chain of the hosts.
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
2004年第2期181-185,共5页
Chinese Journal of Inorganic Chemistry
基金
国家自然科学基金(No.20171024
No.20271030)
天津市自然科学基金(No.023604011)资助项目。
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
chiral molecular recognition conformation study simulated annealing quantum chemistry
