Hirshfeld surface analysis of 2-amino-6-methyl pyridinium barbiturate tetrahydrate organic single crystal

Density functional theoretical (DFT) studies such as geometry optimization, Hirshfeld surface analysis and Mulliken charge analysis were carried out for 2-amino-6-methyl pyridinium barbiturate tetrahydrate crystals (2A6MBA) with a hybrid functional B3LYP using Gaussian 09 with 6-31G (d,p) basis set. Hirshfeld surface analysis are used to visualize and explore the intermolecular interactions by generating Hirshfeld surfaces and 2-dimensional fingerprint plot. The present work focuses on the study of intermolecular interactions in 2-amino-6-methyl pyridinium barbiturate tetrahydrate crystals and the charge distribution on various atoms of 2A6MBA.