Research Focus Lavanya Kumar

My research interests lie at the intersection of mechanochemistry, halogen bonding, crystal engineering, and advanced structural characterization. I am particularly interested in exploring mechanochemistry as a sustainable, solvent-free or solvent-minimized approach to developing new halogen-bonded functional materials, with a special focus on halogen(I)-based systems. 

One of the challenges of mechanochemical synthesis is that it often produces microcrystalline or polycrystalline materials that are difficult to characterize using conventional single-crystal X-ray diffraction. I aim to address this challenge by combining mechanochemical synthesis with advanced diffraction techniques, particularly three-dimensional electron diffraction (3D ED), which enables structural investigations of crystals too small for conventional single-crystal X-ray diffraction. 

Beyond determining crystal structures, I am interested in exploring the potential of electron diffraction to investigate the electrostatic potential, charge distribution, and charge-transfer effects in halogen(I)-based systems. During my PhD, I investigated electrostatic potential distributions (ESP) of some rare halogen bonding with heavy pnictogen atoms (P, As and Sb) using high-resolution single-crystal X-ray diffraction and multipole refinement methods (see Figure and Kumar et al., JACS (2025)) which revealed the sigma hole on halogen atom and the electronegative region on pnictogen atoms and the strength of these interaction down the group. However, experimental charge-density analysis requires high-quality crystals, high-resolution diffraction data, and careful refinement of numerous parameters, making it challenging for many materials. Unlike X-ray diffraction, intrinsic nature of electron diffraction allows us to probe the crystal's electrostatic potential directly, opening new possibilities for studying bonding and charge redistribution in microcrystalline materials directly without requiring very high resolution diffraction. Through mapping the ESP models of halogen (I) systems with different electronic environment, I will analyze the reactive sites and their ability to extended as a porous architecture through organic linkers.  

Overall, my research within the Core Facility Crystal Structure Analysis and Inorganic Chemistry, I aim to bring together sustainable synthesis, crystal engineering, and modern diffraction methods to investigate new halogen and halogen(I)-based architectures, understand their bonding and structural properties through electrostatic potential models, and explore their potential for functional porous materials.