Theoretical and Experimental Study on Electronic States and Reactivity of Molecules

分子电子态和反应性的理论与实验研究

• 批准号: 63044097
• 负责人: IMAMURA Akira
• 金额: $ 3.2万
• 依托单位: Hiroshima University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Overseas Scientific Survey.
• 财政年份: 1988
• 资助国家: 日本
• 起止时间: 1988 至 1989
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-63044097/
• 关键词: Electronic State; Transition State; Reaction Coordinate; Ab-initio Method; Extended Huckel Method; Through Space; Bond Interaction; Orbital Symmetry

In this joint research, we intend to investigate the research problem with the reseach group of USA on both sides of theory and experiment to connect the both regions. The summary is as follows:Theoretical: Programming considered coservation rule of orbital symmetry for analysis of reaction path and through space/bond interaction at the level of strict calculation (Ab Initio method).Experimental: Experimental research on the reaction path tied up with above theory, using laser chemistry method etc.This new plan will link the theory and experiment.

在这项联合研究中，我们打算与美国研究小组从理论和实验两个方面探讨研究问题，以连接两个地区。摘要如下：理论：编程考虑轨道对称守恒规则来分析反应路径，并通过严格计算水平的空间/键相互作用（从头算法）。实验：与上述相关的反应路径的实验研究理论，利用激光化学方法等。这个新计划将理论和实验联系起来。

项目成果

D.B.Borchart: "Relaxation Kinetics in Gaseous Lewis Acid/Base Systems.The Prototype:(CH_3)_2O+BF_3=(CH_3)_2O:BF_3" J.Molec.Struc.(1990)

D.B.Borchart：“气态路易斯酸/碱系统中的弛豫动力学。原型：(CH_3)_2O BF_3=(CH_3)_2O:BF_3”J.Molec.Struc.(1990)

K.Saito: "The Thermal Unimolecular Decomposition of 3,4-dihydro-2H-pyran behind Reflected Shcok Waves" Chem.Phys.Lett.165. 383-385 (1990)

K.Saito：“反射 Shcok 波背后 3,4-二氢-2H-吡喃的热单分子分解”Chem.Phys.Lett.165。

A.Imamura: "A Theoretical Study of the Ionized State of Polymers with the Localized Molecular Orbital Method" Bull.Chem.Soc.Jpn.62. 979-984 (1989)

A.Imamura：“用局域分子轨道法对聚合物电离态的理论研究”Bull.Chem.Soc.Jpn.62。

Akira Imamura, Kehong Ye, and Masahiro Taketoshi: "A Theoretical Study of the Ionized State of Polymers with the Localized Molecular Orbital Method" Bull. Chem. Soc. Jpn.62. 979-984 (1989)

Akira Imamura、Kehong Ye 和 Masahiro Taketoshi：“用定域分子轨道法对聚合物电离态的理论研究”公牛。

D. B. Borchart, K. Saito, and S. H. Bauer: "Relaxation Kinetics in Gaseous Lewis Acid/Base Systems --- The Prototype: (CH_3)_2O + BF_3 = (CH_3)_2O:BF_3" J. Molec. Struc., in press.(1990)

D. B. Borchart、K. Saito 和 S. H. Bauer：“气态路易斯酸/碱系统中的弛豫动力学 --- 原型：(CH_3)_2O BF_3 = (CH_3)_2O:BF_3” J. Molec。