Research Projects

The proposed project will describe a significant progress in scientific as well as industrial front with a rational crystal engineering approach. In the scientific front the goal of this project is to understand the interaction-structure-property-stability correlation in organic small molecular crystals comprising the less explored non-covalent interactions. The tetrel bond and halogen bond will be the primary focus along with other non-covalent interactions. In the industrial front the project will focus on the systematic methods to design novel multifunctional organic small molecular crystals encompassing tetrel bonds and halogen bonds. (I) The extent of directional interaction and decisive nature of tetrel bonds in synthone formation and crystal structure: There is an urgency to investigate the availability of tetrel bonding interaction for tailor made small molecular material with desired properties. The directionality of tetrel bonds will be probed with a detailed analysis of the occurrence of high symmetry space groups in compounds containing carbon tetrel bonds. The extent to which the tetrel bonds in the proximity during the crystallization of molecules exert a fine control over the structural motive, synthone and final crystal structure will be examined. Juxtaposed to the involution observed in high symmetry hydrogen bonded crystal structures, here, expect a case of involution in tetral bonds, wherein the Wyckoff position would coincide with the midpoint of synthone. There has been significant nascent interests in the theoretical analysis of non-additive nature in tetrel bonds. This findings will be corroborated with experimental analysis with suitable organic small molecules. (II) Isostructurality in the context of geometric versus chemical interaction in Me/Cl and Cl/Br and Br/I Another important scientific aspect that PI will address in this project is the crystal structure landscape study in compounds containing inter-halogen X•••X (X = Cl, Br, I) bonds by doping with structural analogues containing Me, Cl, Br or I substituents. The Crystal Structure Database (CSD) analysis is initiated in this regard and refcodes, geometric and crystallographic details of isostructural analogues of compounds with I/Br/Cl/CH3 substituents are extracted with the help of support scientists from Cambridge Crystallographic Data Centre (CCDC) using the software developed to extract MMPs (Matched Molecular Pairs). (III) Design of multifunctional organic single crystals: Organic fluorescent elastically bendable single crystals This part of the project will focus on the state-of –the-art development of elastically bendable fluorescent material. Molecules having π•••π stacking along with weak isotropic interactions in all three crystallographic direction will be selected as candidate materials. Benzylideneacetophenone, also known as chalcones are selected as the candidate materials for this study.