Computed Properties of C4H4N2O. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 1H-Pyrazole-5-carbaldehyde, is researched, Molecular C4H4N2O, CAS is 948552-36-1, about Pyrazole, Imidazole, and Isoindolone Dipyrrinone Analogues: pH-Dependent Fluorophores That Red-Shift Emission Frequencies in a Basic Solution. Author is Benson, Nicole; Suleiman, Olabisi; Odoh, Samuel O.; Woydziak, Zachary R..
Dipyrrinones are nonfluorescent yellow-pigmented constituents of bilirubin that undergo Z to E isomerization when excited with UV/blue light. Mech. restriction of the E/Z isomerization process results in highly fluorescent compounds such as N,N-methylene-bridged dipyrrinones and xanthoglows. This manuscript describes the first examples of dipyrrinone analogs, which exhibit fluorescence without covalently linking the pyrrole-pyrrolidine nitrogen atoms. Instead these analogs restrict E/Z isomerization through intramol. hydrogen bonding, resulting in mild to moderately fluorescent compounds (ΦF = 0.01-0.30). Further, in basic solutions (pH > 12), the dipyrrinone analogs readily deprotonate and absorption/emission profiles of the fluorophores red-shifts by 10-49 nm. Directly from com. materials, 10 analogs were prepared in 41-96% yields in one step. To estimate the capacity of which intramol. hydrogen bonding has upon restricting the E/Z isomerization process, conformational energies of all analogs, in both the protonated and deprotonated species, were explored by using quantum-mech. d. functional theory (DFT) and time-dependent DFT calculations The computed strengths of the intramol. hydrogen bonds are related to the barriers of rotation about the 5-6 bond and both correlate with the exptl. measured fluorescence quantum yields.
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