Synthesis, Spectra, and Theoretical Investigations of 1,3,5-Triazine Compounds as Ultraviolet Rays Absorber Based on Time-Dependent Density Functional Calculations and three-Dimensional Quantitative Structure-Property Relationship was written by Wang, Xueding;Xu, Yilian;Yang, Lu;Lu, Xiang;Zou, Hao;Yang, Weiqing;Zhang, Yuanyuan;Li, Zicheng;Ma, Menglin. And the article was included in Journal of Fluorescence in 2018.Electric Literature of C9H6Cl2N4 The following contents are mentioned in the article:
A series of 1,3,5-triazines I (R1 = H, p-Cl, m-F, etc.; R2 = H, p-CH3) were synthesized and their UV absorption properties were tested. The computational chem. methods were used to construct quant. structure-property relationship (QSPR), which was used to computer aided design of new 1,3,5-triazines UV rays absorber compounds The exptl. UV absorption data are in good agreement with those predicted data using the time-dependent d. functional theory (TD-DFT) [B3LYP/6-311 + G(d,p)]. A suitable forecasting model (R > 0.8, P < 0.0001) was revealed. Predictive three-dimensional quant. structure-property relationship (3D-QSPR) model was established using multifit mol. alignment rule of Sybyl program, which conclusion is consistent with the TD-DFT calculation The exceptional photostability mechanism of such UV rays absorber compounds was studied and confirmed as principally banked upon their ability to underwent excited-state deactivation via an ultrafast excited-state proton transfer (ESIPT). The intramol. hydrogen bond (IMHB) of 1,3,5-triazine compounds is the basis for the excited state proton transfer, which was explored by IR spectroscopy, UV spectra, structural and energetic aspects of different conformers and frontier MOs anal. This study involved multiple reactions and reactants, such as 4,6-Dichloro-N-phenyl-1,3,5-triazin-2-amine (cas: 2272-40-4Electric Literature of C9H6Cl2N4).
4,6-Dichloro-N-phenyl-1,3,5-triazin-2-amine (cas: 2272-40-4) belongs to organic chlorides. Chlorinated organic compounds are found in nearly every class of biomolecules and natural products including alkaloids, terpenes, amino acids, flavonoids, steroids, and fatty acids. The haloform reaction, using chlorine and sodium hydroxide, is also able to generate alkyl halides from methyl ketones, and related compounds. Chloroform was formerly produced thus.Electric Literature of C9H6Cl2N4
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics