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

开发新的有用物质和寻找使用已知物质的新方法是现代科学技术发展和进步的核心。这些领域的持续进步有助于加拿大社会的重要领域，如新的高效材料、生态清洁环境、可再生能源、生活质量、领导力和未来在世界上的成功。 拟议的研究计划解决了在分子水平上模拟这些过程的重要方面，以启发和指导未来的实验。一个方向与新分子系统的设计有关，该系统由插入带相反电荷的离子之间的分子组成，然后这些离子拉伸并将分子保持在中间。这有望使这种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）检测器的开发，以及存储大量能量的可能性，所述能量可以在释放捕获的分子时提取，具有新的高效能量存储解决方案的前景。 此外，分子可以在相互吸引的离子的压力下发生转变，改变形状，甚至形成新的、加强或削弱原始键直至断裂。因此，分子可能获得不同的结构，并因此获得新的性质。或者，两个分子可以被捕获在反离子之间并彼此挤压，促进它们的反应和新分子种类的形成。框架离子的电场也可能有助于这些辅助反应。 此外，这样的系统会非常强烈地相互吸引，这有利于它们组装成聚集体，特别是，使有序结构具有潜在的有用特性。这里的另一种可能性是，当系统非常接近时，插入的分子之间可能发生化学反应，这在其他情况下是不太可能的。此外，离子的电场可进一步促进反应。 上述工作将通过在国际法研究所和通过国际法研究所提供的高性能计算设施上进行广泛的计算来进行。将尽可能根据现有的实验数据检验预测的可靠性。这项研究将支持加拿大在纳米科学的高度前瞻性领域的领先地位，并使现代和未来技术的领导地位。

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.