Abstract
A combined experimental and theoretical study on self-assembly of 2-aminopyrimidine (ampm), 2-amino-4-chloro-6-methyl-pyrimidine (ampm1), 2-amino-4,6-dimethyl-pyrimidine (ampm2) and 2-amino-4,6-dichloro-pyrimidine (ampm3) was performed. The effects of concentration increase in low polar solvents C 6H 6 and CCl 4 on average molecular weight, dipole moments and IR spectra of these compounds were investigated. Strong association of all these molecules was found, through N–H⋯N hydrogen bonding. The association leads to formation of less polar species. DFT B3LYP/6-31G** calculations for monomers and dimers of these molecules were performed to model the structure of possible aggregates.
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