Das Prasenjit, Chakraborty Gouri, Tyagi Sparsh, Mandal Sanjay K
Department of Chemical Sciences, Indian Institute of Science Education and Research Mohali, Sector 81, Manauli PO, S.A.S. Nagar, Mohali, Punjab 140306, India.
ACS Appl Mater Interfaces. 2020 Nov 25;12(47):52527-52537. doi: 10.1021/acsami.0c12785. Epub 2020 Nov 12.
Two functional covalent organic frameworks (COFs), constructed from 3-connected triazine-based amine or hydrazine with linear dialdehyde, are decorated with molecular docking sites to showcase their solvatochromic decoding behavior toward volatile solvent molecules (VSMs). These luminescent and crystalline COFs, namely, and , are characterized by numerous analytical techniques. After accommodation of different VSMs as guests, the inclusion compounds of and display solvatochromism. More fascinatingly, the singlet energy, band gaps, and lifetime of these VSM-accommodated and are linearly correlated with the properties of VSMs. Density functional theory (DFT) and Monte Carlo simulation studies further support the interaction of VSMs with and . The presence of an extra amine functionality in leads to the better interaction with VSMs and, therefore, results in different modes of interaction and correlation. Considering their inestimable chemical diversity, this study introduces a new path for finely tuned solvatochromic properties by COFs.
由基于三嗪的三连接胺或肼与线性二醛构建的两种功能性共价有机框架（COF），被装饰上分子对接位点，以展示它们对挥发性溶剂分子（VSM）的溶剂致变色解码行为。这些发光且结晶的COF，即 和 ，通过多种分析技术进行了表征。在容纳不同的VSM作为客体后， 和 的包合物表现出溶剂致变色现象。更有趣的是，这些容纳了VSM的 和 的单线态能量、带隙和寿命与VSM的性质呈线性相关。密度泛函理论（DFT）和蒙特卡罗模拟研究进一步支持了VSM与 和 的相互作用。 中额外胺官能团的存在导致与VSM的相互作用更好，因此产生了不同的相互作用模式和相关性。考虑到它们不可估量的化学多样性，本研究为通过COF精细调节溶剂致变色性质引入了一条新途径。
