| 手性锌卟啉对咪唑类客体分子识别的构象研究 |
| Conformation Study on Recognition of Imidazole Derivatives by Chiral Amino Acids Linked Porphyrins |
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| 摘要: |
| 关键词: 手性分子识别 模拟退火 构象分析 量子化学 |
| 基金项目: |
| Abstract: Chiral recognition is an attractive subject in the area of host-guest chemistry. Conformation study is performed to understand chiral recognition of zinc(Ⅱ) porphyrin with imidazole derivatives on a molecular level. The molecular recognition of three novel chiral zinc porphyrin(1-3) with four types of imidazole derivatives was studied. The conformation searching of this host-guest system was studied by using simulated annealing method on the basis of Tripos force field. The different minimal energy conformation of imidazole combind with porphyrin was studied. The quantum chemistry calculation was performed to calculate the single-point energies of the host-guest system. The minimal energy conformation of ZnT(o-BocAla)APP (3)-Im showed that Im attaching from the single-side chain of 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, ΔEL-H, and atomic net charge revealed the same way. The results illumate that combination oriention of the host-guest system is the single chain of the hosts. |
| Keywords: chiral molecular recognition conformation study simulated annealing quantum chemistry |
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| 赵小菁,阮文娟,朱志昂,王建国,马 毅.手性锌卟啉对咪唑类客体分子识别的构象研究[J].无机化学学报,2004,20(2):181-185. |
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