In an article, author is Tigreros, Alexis, once mentioned the application of 156-83-2, Category: pyrimidines, Name is 6-Chloropyrimidine-2,4-diamine, molecular formula is C4H5ClN4, molecular weight is 144.56, MDL number is MFCD00006097, category is pyrimidines. Now introduce a scientific discovery about this category.
Photophysical and crystallographic study of three integrated pyrazolo [1,5-a]pyrimidine-triphenylamine systems
Three new intramolecular charge transfer (ICT) fluorophores having triphenylamine and pyrazolo [1,5-a]pyrimidine moieties 4a-c were synthesized, and their structures were solved by X-ray crystallography (XRC). Compounds 4a, 4b and 4c crystallize in the tetragonal P4(2)/n, triclinic P-1 and monoclinic P2(1)/c space groups with calculated CE-B3LYP structural energies of -104.3, -125.6 and -123.8 kJ/mol, respectively. Substituents effect on molecular and photophysical properties of 4a-c was studied in both solution and solid-state through fluorescence, UV-vis, XRC, and computational methods. The 2-phenyl (4b) and 2-anisyl (2c) derivatives showed better absorption coefficient (4b, epsilon = 76400 -> 119600 M-1 cm(-1) and 4c, epsilon = 66200 -> 89200 M-1 cm(-1)) than 4a (2-Me, epsilon = 9933 -> 21667 M-1 cm(-1)), while the relative quantum yield (phi) in solvents of diverse polarity is as high as phi = 0.98 for 4a, phi = 0.86 for 4b and phi = 0.83 for 4c. For these dyes, Lippert-Mataga correlation were used to estimate the difference between the excited and ground state dipole moments (Delta mu), being 4b the one that suffer the bigger changes with a Delta mu of 26.9 D. Probe 4c is found to be useful as a fluorescent indicators for the qualitative sensing of water content in organic solvents. The solid-state emission data reveal that the antiparallel molecular packing of the crystal structure for 4a-c, with energy framework diagrams influenced mainly by dispersion forces, could disturbs the photophysical properties by changing the donor-acceptor intramolecular coupling. Therefore, the combination of these XRC and photophysical results may constitute in a key input for designing applications in material science.
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Reference:
Pyrimidine | C4H4N2 – PubChem,
,Pyrimidine – Wikipedia