Establishment and Applications of AIM Dual Functional Analysis for Evaluation and Classification of Interactions Toward Development of Novel Properties

AIM 双功能分析的建立和应用，用于评估和分类相互作用以开发新特性

• 批准号: 23350019
• 负责人: NAKANISHI Waro
• 金额: $ 13.15万
• 依托单位: Wakayama University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2011
• 资助国家: 日本
• 起止时间: 2011-04-01 至 2014-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23350019/
• 关键词: 理論有機化学; 有機典型元素; 構造有機化学; AIM解析; 水素結合; ファン・デル・ワールス相互作用; X線結晶構造解析; 超原子価結合; ＡＩＭ解析; 拡張超原子価結合

We proposed AIM dual functional analysis to analyze, evaluate, and classify weak to strong interactions, systematically. The concept of dynamic nature of interactions is derived from data of perturbed structures around the fully optimized ones, which are employed in addition to those of the fully optimized structures, in our treatment. How can the perturbed structures, necessary for the analysis, be generated? Two methods were established. One employs the partial optimizations with interaction distances in question being fixed suitably (POM) and the other does the normal coordinates of internal vibrations (NIV). It was confirmed that both methods predict the dynamic nature for weak to strong interactions, very similar with each other. The method was applied to wide variety interactions and gave very good results. The application to hydrogen bonds from pure-closed shell to shard-shell regions is a typical example.

我们提出了 AIM 双功能分析来系统地分析、评估和分类弱到强的相互作用。相互作用的动态性质的概念源自完全优化结构周围的扰动结构的数据，在我们的处理中，除了完全优化结构的结构之外还使用了这些数据。如何生成分析所需的扰动结构？建立了两种方法。一种采用部分优化，并适当固定所讨论的相互作用距离（POM），另一种采用内部振动法向坐标（NIV）。经证实，这两种方法都预测弱到强相互作用的动态性质，彼此非常相似。该方法应用于多种相互作用并取得了很好的结果。从纯闭壳到碎片壳区域的氢键应用就是一个典型的例子。

项目成果

Experimental and Theoretical Advances in Functional Understanding of Flavonoids as Anti-Tumor Agents Anti-Cancer Agents in Medicinal Chemistry

黄酮类药物作为抗肿瘤药物的功能理解的实验和理论进展

• 发表时间: 2013
• 影响因子: 2.8
• 作者: B. V. Babu; N. K. Konduru; W. Nakanishi; S. Hayashi; N. Ahmed;P. M. Mitrasinovic
• 通讯作者: P. M. Mitrasinovic

Dynamic and Static Behaviors of N-Z-N σ(3c-4e) (Z = S, Se, and Te) Interactions : Atoms-in-Molecules Dual Functional Analysis with High-Resolution X-ray Diffraction Determination of Electron Densities for 2-(2-Pyridylimino)-2H-1,2,4-thiadiazo lo[2,3-a]pyr

N-Z-N σ(3c-4e) (Z = S、Se 和 Te) 相互作用的动态和静态行为：分子中原子双功能分析和高分辨率 X 射线衍射测定 2-(2-) 的电子密度吡啶亚氨基)-2H-1,2,4-噻二唑并[2,3-a]pyr

• 发表时间: 2011
• 影响因子: 2.9
• 作者: W. Nakanishi; S. Hayashi; M. B. Pitak; M. B. Hursthouse;S. J. Coles
• 通讯作者: S. J. Coles

Dynamic and Static Behaviours of Interactions in Multi-Interaction Systems Elucidated by Atoms-in-Molecules Dual Functional Analysis

分子中原子双功能分析阐明多相互作用系统中相互作用的动态和静态行为

• 发表时间: 2012
• 作者: W. Nakanishi

Formation, Stability, Reactivity, and Nature of Extended Hypervalent 4c-6e Interactions

扩展高价 4c-6e 相互作用的形成、稳定性、反应性和性质

• 发表时间: 2012
• 作者: W. Nakanishi;S. Hayashi
• 通讯作者: S. Hayashi

Theoretical calculations and NMR spectroscopy in Handbook of Chalcogen Chemistry : New Perspectives in Sulfur, Selenium and Tellurium, F. Devillanova and W.-W. Du Mont (Eds.)

《硫族化学手册：硫、硒和碲的新观点》中的理论计算和核磁共振波谱，F. Devillanova 和 W.-W.

• 发表时间: 2013
• 作者: W. Nakanishi;S. Hayashi
• 通讯作者: S. Hayashi