分子间力
分子内力
氢键
质子
密度泛函理论
结晶学
化学物理
中子衍射
化学
分子
晶体结构
材料科学
计算化学
立体化学
物理
有机化学
量子力学
作者
Tingting Ji,Shengqun Su,Shu‐Qi Wu,Yuta Hori,Yasuteru Shigeta,Yubo Huang,Weitao Zheng,Wen-Huang Xu,Xiaopeng Zhang,Ryoji Kiyanagi,Koji Munakata,Takashi Ohhara,Takumi Nakanishi,Osamu Sato
标识
DOI:10.1002/anie.202404843
摘要
In this study, we investigated reversible intermolecular proton shifting (IPS) coupled with spin transition (ST) in a novel FeII complex. The host FeII complex and the guest carboxylic acid anion were connected by intermolecular hydrogen bonds (IHBs). We extended the intramolecular proton transfer coupled ST phenomenon to the intermolecular system. The dynamic phenomenon was confirmed by variable‐temperature single‐crystal X‐ray diffraction, neutron crystallography, and infrared spectroscopy. The mechanism of IPS was further validated using density functional theory calculations. The discovery of IPS‐coupled ST in crystalline molecular materials provides good insights into fundamental processes and promotes the design of novel multifunctional materials with tunable properties for various applications, such as optoelectronics, information storage, and molecular devices.
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