1,7Department of Chemistry, Vardhaman College of Engineering, Hyderabad-501218, Telangana, India
2Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India
3Department of chemistry, MVSR Engineering College, Nadergul, Saroornagar Mandal, Badangpet–Nadargul Main Road, Hyderabad–501510, Telangana, India.
4Department of Chemistry, Vignan's Institute of Management and Technology for Women, Ghatkesar, Medchal Dist., Hyderabad-501301, Telangana, India
5Department of Chemistry, CVR College of Engineering, Ibrahimpatnam, Hyderabad-501510, Telangana, India
6Department of Chemistry, Pace Institute of Technology and sciences, NH-16, Vallururamma Temple, Tanguturu Mandal, Prakasam District, 523272, AP, India
A new frustrated Lewis pair (FLP) has been designed by combining the heterocyclic ligand–based Lewis acid B(C₃N₂F₃)₃ with the sterically hindered Lewis base P(tBu)₃. The bulky substituents on both components prevent the formation of a classical Lewis acid–base adduct, preserving their intrinsic reactivity. Density functional theory (DFT) calculations reveal that this FLP can effectively activate molecular hydrogen without the need for a metal center. The cooperative action of the acid and base creates a highly polarized environment, where the electron-deficient boron centre interacts with one hydrogen atom while the electron-rich phosphorus donates electron density to the other. This dual interaction leads to the progressive weakening and heterolytic cleavage of the H–H bond. The design emphasizes the importance of steric and electronic tuning in FLPs, allowing the components to remain reactive yet unquenched. Such systems offer promising routes for metal-free hydrogen activation and other small-molecule transformations, highlighting their potential in sustainable catalysis.
Keywords: Heterocyclic ligands, Lewis acids, Frustrated Lewis pairs (FLPs), Hydrogen activation
How to cite this article: Reddy G N, Geetha V, Akkala B, Md K, Rao M M, Gajula R K. Designing heterocyclic Ligands Lewis acid based Frustrated Lewis pairs and its application to activate H2 molecule. Int J Drug Deliv Technol. 2026;16(6s): 447-452; DOI: 10.25258/ijddt.16.6s.46
Source of support: Nil
Conflict of interest: None