Theoretical Design of Fluorescence Mudulation Molecular Assemblies Using P-type of Photochromic Reaction

利用P型光致变色反应进行荧光调制分子组装体的理论设计

• 批准号: 23550006
• 负责人: AMATATSU YOSHIAKI
• 金额: $ 3.66万
• 依托单位: Akita University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2011
• 资助国家: 日本
• 起止时间: 2011 至 2013
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23550006/
• 关键词: 分子設計; 電子励起状態; フォトクロミック反応; 非経験的分子軌道法; 分子アセンブリ; 蛍光モジュレーション; 分子回転モーター

Molecular assemblies are of great interest in nanotechnology. As important topics, we examined two types of molecular assemblies by means of reliable levels of ab initio molecular orbital calculations. One topic is concerning the photochemical behaviors of diarylethenes which are attracted by photofunctions such as photoswitch, fluorescence modulation device. In the present study, we gave a reasonable interpretation on the quantum yield between the open and ring forms. Also we obtained an implication that electronically excited diarylethene by two-photon process goes to the conical intersection region directly. The other is concerning the light-driven molecular rotary motor of ethylenoids. Thereby, we proposed a new guiding principle in designing a more effective molecular rotary motor from a computational viewpoint.

分子组装在纳米技术中引起了极大的兴趣。作为重要的主题，我们通过可靠的从头分子轨道计算水平研究了两种类型的分子组装体。其中一个主题是关于二芳基乙烯的光化学行为，其被光开关、荧光调制装置等光功能所吸引。在本研究中，我们对开环形式和环形式之间的量子产率给出了合理的解释。我们还得到了一个暗示，即通过双光子过程电子激发的二芳基乙烯直接进入圆锥形交叉区域。另一个是关于乙烯类光驱动分子旋转马达。因此，我们提出了从计算角度设计更有效的分子旋转电机的新指导原则。

项目成果

Theoretical Study of Topographical Features around the Conical Intersections of 9-(2-Cyclopenten-1-ylidene)-9H-fluorene

• DOI: 10.1021/jp4063912
• 发表时间: 2013-11-28
• 期刊: JOURNAL OF PHYSICAL CHEMISTRY A
• 影响因子: 2.9
• 作者: Amatatsu, Yoshiaki

π電子共役系の電子励起状態における特質を利用した分子デバイスおよび分子マシナリーに関する研究の現状

利用π共轭体系电子激发态特性的分子器件和分子机械的研究现状

• 发表时间: 2012
• 作者: H. Mineo;S. H. Lin;Y. Fujimura;Yoshiaki Amatatsu;河田 晃佑，中村 将，松島 祐一郎，大原 渡;Y. Ohtsuki;H. Miura;天辰禎晃
• 通讯作者: 天辰禎晃

Theoretical Design of a Fluorene-Based Light-Driven Molecular Rotary Motor with Constant Rotation

• DOI: 10.1021/jp306414p
• 发表时间: 2012-10-18
• 期刊: JOURNAL OF PHYSICAL CHEMISTRY A
• 影响因子: 2.9
• 作者: Amatatsu, Yoshiaki

Theoretical Study of Topographical Features around the Conical Intersections of Fluorene-Based Light-Driven Molecular Rotary Motor

• DOI: 10.1021/jp401781a
• 发表时间: 2013-05-02
• 期刊: JOURNAL OF PHYSICAL CHEMISTRY A
• 影响因子: 2.9
• 作者: Amatatsu, Yoshiaki