Crystal structure investigation and natural charge analysis of monohydrated salt of 2,3-pyrazinedicarboxylic acid and 2-amino-5-bromo-6-methyl-4-pyrimidinol

摘要

The structural formation of synthesized monohydrated salt (i.e. ABMPP) has been critically investigated. What kind of structural diversities are present in the formation of synthesized crystal. Moreover, curvedness and shape index of the very crystal structure have been analyzed with the help of Hirshfeld surface analysis. Then after, natural atomic charge analysis of the asymmetric crystal unit has been compared with its constituents in order to find charge redistribution during the complex formation using DFT/B3LYP/6-311++G(d,p) level of theory at the optimized structure [1].