Predicting precursor size effects on organic cage formation with molecular dynamics

Porous organic cages;Molecular dynamics;Cage formation

Fuerste, Wade ; Hammes-Schiffer, Sharon ; Zhang ; Yang

关键词: Porous organic cages;    Molecular dynamics;    Cage formation;   

Others  :  https://www.ideals.illinois.edu/bitstream/handle/2142/99413/FUERSTE-THESIS-2017.pdf?sequence=1&isAllowed=y

美国|英语

来源: The Illinois Digital Environment for Access to Learning and Scholarship

【 摘 要 】

The recently developed porous organic molecular cage is a promising class of porous materials, which has already opened new ways for specific reaction environment development, molecular separation and storage, and catalysis. Creation of these small porous cage molecules is challenging because there is no consistent method to synthesize them in organic solvents. Harnessing the congregation capabilities of the cage-precursors in a systematically predictable fashion remains largely empirical. Herein, we use molecular dynamics simulation to predict the likelihood for the self-assembled cage-precursors to advance through each stage of the reaction. We found that with varying arm lengths of the organic precursor, precursors with shorter arm length are statistically more likely to complete these synthetic reactions. This knowledge is useful to guide the design of precursors for synthesizing new porous cages with desired structure.