Coordination Self-assembly Processes Revealed by Collaboration of Experiment and Theory: Toward Kinetic Control of Molecular Self-assembly

The importance of the collaboration of experiment and theory has been proven in many examples in science and technology. Here, such a new example is shown in the investigation of molecular self-assembly process, which is a complicated multi-step chemical reaction occurring in the reaction network composed of a huge number of intermediates. An experimental method, QASAP (quantitative analysis of self-assembly process), developed by us and a numerical approach, NASAP (numerical analysis of self-assembly process), that analyzes the experimental data obtained by QASAP to draw detail molecular self-assembly pathways, which was also developed by us, are introduced, and their application to the investigation of Pd(II)-mediated coordination assemblies are presented. Further, the possibility of the prediction of the outcomes of molecular self-assembly by varying the reaction conditions is also demonstrated. Finally, a future direction in the field of artificial molecular self-assembly based on pathway-dependent self-assembly, that is, kinetic control of molecular self-assembly is discussed.