Vijit, Kumar published the artcileTetrel and Pnictogen Bonds Complement Hydrogen and Halogen Bonds in Framing the Interactional Landscape of Barbituric Acids, Synthetic Route of 598-50-5, the main research area is tetrel pnictogen hydrogen halogen bond barbituric acid.
Exptl. and theor. studies of fluoro-, chloro-, and bromo-substituted derivatives of barbituric acid and indandione show that imide protons form short hydrogen bonds and bromine or, to a lesser extent, chlorine atoms form halogen bonds. The imide nitrogen atoms act as effective pnictogen bond donors, while C(sp2) and C(sp3) atoms act as tetrel bond donors; the resulting N···O and C···O close interactions are a distinctive feature of crystal lattices in all compounds Importantly, halogen atoms promote the electrophilicity of C(sp3) sites and favor the formation of C(sp3)···O close contacts. Oxygen atoms of carbonyl groups of barbituric and indandione units or of water mols. function as the interaction acceptor sites: namely, they donate electron d. to hydrogen, halogen, nitrogen, and carbon atoms. Modeling of various barbituric acid derivatives indicates that the pos. electrostatic potentials of π-holes orthogonal to the C(sp2) carbons and σ-holes on the elongation of quasi-axial F/Cl/Br-C(sp3) bonds merge to produce a single well-defined point of the most pos. electrostatic potential on one face of the barbituric acids. This single local maximum of the potential on the mol. face is close to the site occupied by the oxygen forming the C(sp3)···O, and C(sp2)···O, short contacts observed in crystals.
Crystal Growth & Design published new progress about Crystal structure. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Synthetic Route of 598-50-5.
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem