Advanced Development of AIM Dual Functional Analysis: Applications to Weak Interactions in Crystals and Unstable Materials

2016 Fiscal Year Final Research Report

• Project/Area Number: 26410050
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Organic chemistry
• Research Institution: Wakayama University
• Principal Investigator: NAKANISHI WARO 和歌山大学, 学内共同利用施設等, 名誉教授 (80110807)
• Project Period (FY): 2014-04-01 – 2017-03-31
• Keywords: QTAIM二元関数解析法 / 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 / 拡張超原子価結合 / 量子化学計算

Outline of Final Research Achievements

We have proposed and established AIM Dual Functional Analysis (AIM-DFA) to analyze, classify, characterize, and understand weak to strong interactions in a unified form, employing a series of standard interactions. AIM-DFA is applied mainly to the closed shell interactions. The applications contribute to the next advancement of chemical sciences, containing the pioneering the new materials and give a hint for the further development of AIM-DFA. Such investigations, containing the XH---π, EH2---π, and YX---π interactions, together with the E4 σ(4c-6e) and E2X2 σ(4c-6e) interactions, were highly regarded, where X and Y are halogen atoms and E of chalcogen atoms. Among them, the investigations on EH2---π(C6H6) was selected as a inside cover of PCCP. Notably, AIM-DFA is further established as a useful method to analyze the interactions in the unstable molecules, after proposal of the method to generate the perturbed structures suitable for it, although some are in progress.

Free Research Field

理論有機化学