||SNIC Small Compute|
||Daniel Sethio <email@example.com>|
||2021-05-10 – 2021-07-01|
Noncovalent interactions (NCIs) are novel impactful interactions. They play important roles in many aspects such as determining the properties, stabilizing the structure, and constructing supramolecules. A series of different types of NCIs has been reported, namely, triel (group 13), tetrel (group 14), pnicogen (group 15), chalcogen (group 16), halogen (group 17), aerogen (group 18), and the longstanding most study hydrogen bonding. In this project, we will focus on i) benchmarking representative DFT functionals in order to find the best functional to predict 13C, 1H, and 15N NMR chemical shifts of three-center four-electron halogen bond; ii) characterizing the nature and its intrinsic strengths of tetrel and halogen bonding interactions; iii) investigating the substituents effects on the ortho, meta, para positions with electron-donating group (EDG: Me, OMe, NMe2) and electron-withdrawing group (EDG: F, CF3, NO2); iv) investigating the mechanism of photo-switchable halonium helicates complexes upon UV-Vis irradiation from cis to trans conformations; v) investigating the steric effects and the interplay of several noncovalent interactions on a novel chiral halonium complexes.