Highly polar supramolecular systems: enhanced IR-activity, ion-pair mediated chemistry and assembly

开发新的有用物质并找到利用已知物质的新方法是现代科学技术演变和总体进步的核心。这些领域的持续进展对加拿大社会的重要领域至关重要，如新型高效材料、生态清洁环境、可再生能源、生活质量、领导地位和未来在世界上的成功。*拟议的研究计划致力于在分子水平对这些过程进行建模的重要方面，以启发和指导未来的实验。一个方向与设计新的分子系统有关，这些分子由插入到相反电荷离子之间的分子组成，离子然后拉伸并保持分子之间的距离。这有望使这类系统对某些波长的光具有高灵敏度，从而促进高效光学(例如红外、微波)探测器的开发，并有可能储存大量的能量，这些能量可以在捕获的分子释放时被提取，并有望开发出新的高效储能解决方案。*此外，分子可以在相互吸引的离子的压力下发生转变，要么改变形状，要么形成新的，加强或削弱原键，直到它们断裂。因此，分子可能会获得不同的结构，并相应地获得新的性质。或者，两个分子可能被困在反离子之间并相互挤压，促进它们的反应和形成新的分子物种。框架离子的电场也可能对这些辅助反应起作用。*此外，这种体系会非常强烈地相互吸引，这有助于它们组装成聚集体，特别是使有序结构具有潜在的有用性质。这里的另一种可能性是，当两个系统非常接近时，插入的分子之间可能会发生化学反应，否则不太可能发生。同样，离子的电场可能会进一步促进反应。*上述工作将通过在UOIT和通过UOIT提供的高性能计算设施上进行广泛计算进行。预测的可靠性将在任何可能的情况下与现有的实验数据进行测试。这项研究将支持加拿大在极具前景的纳米科学领域的领先地位，并使其在现代和未来技术方面处于领先地位。

Development of new useful substances and finding new ways of using those already known are at the heart of modern science and technology evolution and progress in general. Continuing advances in these areas are instrumental in such important for Canadian society areas as new efficient materials, ecologically clean environment, renewable energy sources, quality of life, leadership and future success in the world.*** The proposed research program addresses the important aspect of modelling these processes at molecular level in order to inspire and guide future experiments. One direction is related to the design of new molecular systems composed of molecules inserted between oppositely charges ions which then stretch and hold the molecules in-between. This is expected to enable a high sensitivity of such systems to light of certain wavelengths, thus facilitating development of efficient optical (e.g. infrared, microwave) detectors, and possibility to store a significant amount of energy which could be extracted upon release of the trapped molecules, with a prospect of new efficient energy-storage solutions. *** Moreover, the molecules could undergo transformations under pressure of the mutually attracting ions by either changing shape or even forming new, strengthening or weakening original bonds up to their breaking. As a result, the molecules may acquire different structures and, accordingly, new properties. Alternatively, two molecules may be trapped between the counter-ions and pressed into one another, facilitating their reaction and formation of a new molecular species. The electric field of the framing ions could also contribute to these assisted reactions. *** Furthermore, such systems would quite strongly attract to one another, which facilitates their assembling into aggregates and, in particular, making ordered structures with potentially useful properties. Another possibility here is that when the systems are in close proximity, a chemical reaction between the inserted molecules may occur, which is rather unlikely otherwise. Again, the reaction may be further facilitated by the electric field of the ions.*** The above work is to be carried out via extensive calculations on high-performance computing facilities available at and through UOIT. The reliability of predictions will be tested wherever possible against available experimental data. This research will support the leading positions of Canada in the highly prospective area of Nanoscience and enable leadership in the modern and future technology.