Abstract
In this current study, we have studied Pd-Cd crystals by using theoretical simulations to investigate their structural properties and sensor activities. The intermolecular interactions in all proposed crystals were analyzed by considering the intermolecular contacts using Hirshfeld surface methods. Density functional theory (DFT) and time depended density functional theory (TD-DFT) calculations were used to predict the desired crystal structures and their electronic and spectroscopic properties. Mulliken and NBO charge analysis was used to predict/explore the charge transfer and distribution. Additionally, molecular docking studies were used to investigate the drugability of hypothesized crystals against PDB file 6JKV.
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