1973-05-3Relevant articles and documents
-
Korshak et al.
, (1973)
-
Dissociation exists in s-triazine based donor-accepter organic systems by photo-induced electron transfer
Wang, Tianyang,Sun, Haiya,Lu, Ting,Li, Fengqing,Liu, Dongzhi,Li, Wei,Zhou, Xueqin,Wang, Lichang,Wang, Tianyang,Sun, Haiya,Lu, Ting,Li, Fengqing,Hu, Wenping,Li, Wei,Zhou, Xueqin,Wang, Lichang,Bridgmohan, Chelsea N.,Wang, Lichang,Liu, Dongzhi,Li, Wei,Zhou, Xueqin,Hu, Wenping
, p. 264 - 273 (2017)
In the organic donor-acceptor system, the dissociation of the chloride anion in the s-triazine group as the acceptor was first investigated under irradiation. Introducing the electron-deficient chromophore as acceptor 2 to the donor-acceptor module allows the photo-induced electron transfer from the s-triazine module, making the dissociation less in the donor-acceptor1-acceptor2 architecture, which has been proven to be a good strategy to increase light-stability.
Synthesis, Spectra, and Theoretical Investigations of 1,3,5-Triazines Compounds as Ultraviolet Rays Absorber Based on Time-Dependent Density Functional Calculations and three-Dimensional Quantitative Structure-Property Relationship
Wang, Xueding,Xu, Yilian,Yang, Lu,Lu, Xiang,Zou, Hao,Yang, Weiqing,Zhang, Yuanyuan,Li, Zicheng,Ma, Menglin
, p. 707 - 723 (2018/05/05)
A series of 1,3,5-triazines were synthesized and their UV absorption properties were tested. The computational chemistry methods were used to construct quantitative structure-property relationship (QSPR), which was used to computer aided design of new 1,3,5-triazines ultraviolet rays absorber compounds. The experimental UV absorption data are in good agreement with those predicted data using the Time-dependent density 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 quantitative structure-property relationship (3D-QSPR) model was established using multifit molecular alignment rule of Sybyl program, which conclusion is consistent with the TD-DFT calculation. The exceptional photostability mechanism of such ultraviolet rays absorber compounds was studied and confirmed as principally banked upon their ability to undergo excited-state deactivation via an ultrafast excited-state proton transfer (ESIPT). The intramolecular hydrogen bond (IMHB) of 1,3,5-triazines 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 molecular orbitals analysis.