2-Amino-pentanoic acid and 1-Pyridiniumylacetate are new additives to generate distinct morphs of salt crystals: A combined computational and experimental study

Abstract

Abstract The combined computational and experimental studies arrived at a conclusion that these two compounds can influence the morphology of salt crystals, which is contrary to the previous report. The periodic surface three dimensional (3D)-slab model computed results predict that 2-amino-pentanoic acid binds preferentially with {110} plane of NaCl compared to {100} and {111} planes, however, the 1-Pyridiniumylacetate showed preferences to {111} planes of NaCl. The experimental results corroborate the computational findings that 2-amino-pentanoic acid form the rhombic dodecahedron and 1-Pyridiniumylacetate form the octahedron morphology of crystal with NaCl as confirmed with SEM and P-XRD analyses.