An Attempt of Combining Computational and Information Chemistry for Developing New Synthesis Routes of Compounds

计算化学与信息化学相结合开发化合物合成新路线的尝试

• 批准号: 14550826
• 负责人: HORI Kenzi
• 金额: $ 2.5万
• 依托单位: Yamaguchi University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2002
• 资助国家: 日本
• 起止时间: 2002 至 2003
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-14550826/
• 关键词: Synthesis route system; Ab initio calculations; computational chemistry; Information chemistry; fusion; Density Functional Theory; data base; Transition state; 反応解析; GIAO計算; コンピュータ支援; 合成経路開発

In order to synthesis target compounds in organic synthesis, synthetic chemists search and check many papers concerning with synthesis routes, followed by creating alternative routes. Many experimental works are required until they can get the compounds with reasonably high yields. Recently, systems such as AIPHOS and EROS, which perform comprehensive searches of data base and create synthesis routes, are available. However, it takes long time to check all the routes the system offered. As the computational chemistry is a powerful tool to investigate mechanisms of chemical reactions in detail, the method is also effective to examine whether or not the synthesis routes are practical for target compounds. In the present study, we investigated mechanisms of synthesis routes for substituted-fran-2,3-dione in order to prove that this concepts work well

在有机合成中，为了合成目标化合物，合成化学家们查阅了大量关于合成路线的文献，然后创建了替代路线。要想得到产率相当高的化合物，还需要进行大量的实验工作。最近，AIPHOS和EROS等系统可以执行全面的数据库搜索并创建合成路线。然而，检查系统提供的所有路线需要很长时间。由于计算化学是详细研究化学反应机理的有力工具，该方法也是检验合成路线是否适用于目标化合物的有效方法。在本研究中，我们研究了取代-呋喃-2，3-二酮的合成路线的机理，以证明这些概念是可行的

项目成果

大野 英俊, 大石 勉, 鬼村 謙二郎, 堀 憲次: "Li錯体を用いたN-置換マレイミドの不斉アニオン重合に関する理論的研究"J.Compt.Aided Chem. 3. 107-116 (2002)

Hidetoshi Ohno、Tsutomu Oishi、Kenjiro Onimura、Kenji Hori：“利用 Li 络合物进行 N-取代马来酰亚胺不对称阴离子聚合的理论研究”J.Compt.Aided Chem. 3. 107-116 (2002)

H.Ohno, K.Yoshimura, K.Hori: "Theoretical Study on Mechanism of Initiation Reaction of Asymmetric Anionic Polymerization of N-Substituted Maleimide with a Zn catalyst."J.Comp.Aided Chem.. 4. 52-59 (2003)

H.Ohno、K.Yoshimura、K.Hori：“Zn 催化剂下 N-取代马来酰亚胺不对称阴离子聚合引发反应机理的理论研究。”J.Comp.Aided Chem.. 4. 52-59 (2003)

K.Hori, N.Dou, K.Okano, A.Ohgami, H.Tsukube: "Stable Conformations of 12-crown-O_3N and its Li^+ Complex in Aqueous Solution"j.Comptutational Chem.. 23. 1226-1235 (2002)

K.Hori、N.Dou、K.Okano、A.Ohgami、H.Tsukube：“水溶液中 12-冠-O_3N 及其 Li^ 配合物的稳定构象”j.Computational Chem.. 23. 1226-1235 (

H.Ohno, K.Yoshimura, K.Hori: "Theoretical Study on Mechanism on Initiation Reaction of Asymmetric Anionic Polymerization of N-Substituted Maleimide with a Zn catalyst"J.Comp.Aided Chem.. 4. 52-59 (2003)

H.Ohno、K.Yoshimura、K.Hori：“Zn 催化剂下 N-取代马来酰亚胺不对称阴离子聚合引发反应机理的理论研究”J.Comp.Aided Chem.. 4. 52-59 (2003)

K.Hori, N.Dou, K.Okano, A.Ohgami, H.Tsukube: "Stable Conformations of 12-crown-O_3N and its Li^+ Complex in Aqueous Solution"J. Computational Chem.. 23. 1226 (2002)

K.Hori、N.Dou、K.Okano、A.Ohgami、H.Tsukube：“12-冠-O_3N及其Li^配合物在水溶液中的稳定构象”J。