The relationship between binding models of TMA with furan and imidazole and the molecular electrostatic potentials: DFT and MP2 computational studies
文献类型：期刊论文
| 作者 | Liu, T; Gu, JD ; Tan, XJ; Zhu, WL; Luo, XM; Jiang, HL; Ji, RY; Chen, KX; Silman, I; Sussman, JL
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2002-01-10 |
| 卷号 | 106期号:1页码:157-164 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/jp0113275 |
| 文献子类 | Article |
| 英文摘要 | The theoretical investigation of tetramethylammonium (TMA)-imidazole and TMA-furan complexes has been performed to justify the preferred structure of the cation-aromatic complexes predicated by the analysis of molecular electrostatic potential (MEP) maps of isolated aromatic systems. Such maps have been shown to be helpful in predicting the cation binding sites in cation-aromatic complexes. Our computational results show that a large part of the binding energies in the systems studied are contributed by the classical cation-pi interaction. However, the optimized structure obtained in the MP2 method might be different from that obtained by the DFT method due to the influence of dispersion forces. Dispersion forces have been found to be important in the systems studied, increasing the binding energies by similar to7% and 20% for the TMA-imidazole and TMA-furan systems, respectively. |
| WOS关键词 | CATION-PI INTERACTIONS ; DENSITY-FUNCTIONAL THEORY ; TETRAMETHYLAMMONIUM ION ; CORRELATION-ENERGY ; COMPLEXES ; BENZENE ; CONFIGURATIONS ; AROMATICS ; ACCURATE ; PROVIDE |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000173256500019 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274403]  |
| 专题 | 新药研究国家重点实验室 中科院受体结构与功能重点实验室 |
| 通讯作者 | Jiang, HL |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai Inst Biol Sci, Ctr Drug Discovery & Design, Shanghai 200031, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai Inst Biol Sci, State Key Lab Drug Res, Shanghai 200031, Peoples R China 3.Singapore Polytechn, Chem Proc & Biotechnol Dept, Singapore 139651, Singapore 4.Weizmann Inst Sci, Dept Biol Struct, IL-76100 Rehovot, Israel 5.Weizmann Inst Sci, Dept Neurobiol, IL-76100 Rehovot, Israel |
| 推荐引用方式 GB/T 7714 | Liu, T,Gu, JD,Tan, XJ,et al. The relationship between binding models of TMA with furan and imidazole and the molecular electrostatic potentials: DFT and MP2 computational studies[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2002,106(1):157-164. |
| APA | Liu, T.,Gu, JD.,Tan, XJ.,Zhu, WL.,Luo, XM.,...&Sussman, JL.(2002).The relationship between binding models of TMA with furan and imidazole and the molecular electrostatic potentials: DFT and MP2 computational studies.JOURNAL OF PHYSICAL CHEMISTRY A,106(1),157-164. |
| MLA | Liu, T,et al."The relationship between binding models of TMA with furan and imidazole and the molecular electrostatic potentials: DFT and MP2 computational studies".JOURNAL OF PHYSICAL CHEMISTRY A 106.1(2002):157-164. |
入库方式： OAI收割
来源：上海药物研究所
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