Segado, Mireia published the artcileUnderstanding the differences in photochemical properties of substituted aminopyrimidines, Product Details of C6H9N3, the publication is Theoretical Chemistry Accounts (2011), 128(4-6), 713-725, database is CAplus.
The luminescent patterns of several members of the aminopyrimidine family are very different, showing not fluorescence at all, only a fluorescence band, normal or anomalous, or dual fluorescence, depending on the substituents and on the environment (gas phase vs. polar solvents). The authors study the lowest excited states of several members of this family that exhibit different fluorescence patterns to try to explain their photochem. and to understand the effect of the substituents and the environment. Several excited states (local excited (LE), charge transfer (CT) and n N-π* states) have min. on the lowest excited potential energy surface (S1), being their relative energy the determinant factor of the luminescent behavior. If the more stable S1 min. are of n N-π* character, a nonradiative deexcitation channel is the most efficient and the system shows no fluorescence. If the CT and/or LE states are the most stable, the nonradiative deactivation channel is not accessible and the system fluoresces. The relative energies of the CT and LE min. (affected by substituents and by the presence of a polar solvent) and the different magnitude of the oscillator strength for the radiative transition to the ground state determine which emission is more efficient, giving place to normal, anomalous or dual fluorescence. The study was carried out by CASSCF/CASPT2 computations, including the solvent effect by the PCM model.
Theoretical Chemistry Accounts published new progress about 31401-45-3. 31401-45-3 belongs to pyrimidines, auxiliary class Pyrimidine,Amine, name is N,N-Dimethylpyrimidin-4-amine, and the molecular formula is C9H21NO3, Product Details of C6H9N3.
Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/Pyrimidine,
Pyrimidine – Wikipedia