- 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
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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.
- Wang, Xueding,Xu, Yilian,Yang, Lu,Lu, Xiang,Zou, Hao,Yang, Weiqing,Zhang, Yuanyuan,Li, Zicheng,Ma, Menglin
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p. 707 - 723
(2018/05/05)
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- Transition Metal-Free sp3 C–H Functionalization of Arylacetic Acids for the Synthesis of 1,3,5-Triazines
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A one-pot simple, efficient and practically viable protocol for the synthesis of substituted 1,3,5-triazines has been reported from arylacetic acids and benzamidine hydrochloride. In addition, we demonstrated first transition metal-free conversion of phenylacetic acid to benzaldehyde which on condensation with two equivalents of benzamidine hydrochloride offered 2,4,6-trisubstituted 1,3,5-triazines. This protocol is environmentally benign and economically viable which makes it feasible for gram scale synthesis.
- Pardeshi, Sachin D.,Sathe, Pratima A.,Pawar, Balu V.,Vadagaonkar, Kamlesh S.,Chaskar, Atul C.
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p. 2098 - 2102
(2018/05/31)
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- HETERO-CYCLIC COMPOUND AND ORGANIC LIGHT EMITTING DEVICE COMPRISING THE SAME
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The present specification provides a heterocyclic compound and an organic light emitting device comprising the heterocyclic compound. The organic light emitting device comprises: a first electrode; a second electrode facing the first electrode; and one or more organic material layers including a light emitting layer formed between the first electrode and the second electrode, wherein the organic material layers comprise the heterocyclic compound.
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Paragraph 0208 - 0211; 0329 - 0332
(2016/10/20)
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- Direct oxidative coupling of amidine hydrochlorides and methylarenes: TBHP-mediated synthesis of substituted 1,3,5-triazines under metal-free conditions
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Various 2,4,6-trisubstituted 1,3,5-triazines were smoothly formed via TBHP-mediated direct oxidative coupling of amidine and methylarenes. This tandem oxidation-imination-cyclization transformation exhibits a straightforward protocol to prepare 1,3,5-triazines from easily available starting materials and green oxidants under metal-free conditions.
- Guo, Wei
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supporting information
p. 10285 - 10289
(2015/10/28)
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- Synthesis of 1,3,5-triazines via Cu(OAc)2-catalyzed aerobic oxidative coupling of alcohols and amidine hydrochlorides
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Cu(OAc)2 was found to be an efficient catalyst for dehydrogenative synthesis of 1,3,5-triazine derivatives via oxidative coupling reaction of amidine hydrochlorides and alcohols in air. Both aromatic and aliphatic alcohols can be involved in the reaction and thirty-three products were obtained with good to excellent yields. Moreover, the use of a ligand, strong base and organic oxidant is unnecessary.
- You, Qing,Wang, Fei,Wu, Chaoting,Shi, Tianchao,Min, Dewen,Chen, Huajun,Zhang, Wu
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supporting information
p. 6723 - 6727
(2015/06/25)
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- Sulfur Nitride in Organic Chemistry. 9. The Reaction of Tetrasulfur Tetranitride with Benzyl Ketones. Preparation of 3,4-Disubstituted-1,2,5-thiadiazoles
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The reaction of tetrasulfur tetranitride (1) with various aryl and benzyl ketones (2a-o), oxindole (11), benzyl α-pyridyl ketone (12) and α-phenacylpyridine (13) afforded the corresponding 1,2,5-thiadiazoles (3a-n, 11 and 14).The scope and limitations of the above reaction were investigated and the evidences suggesting the radical anion mechanism are presented.
- Mataka, Shuntaro,Hosoki, Akira,Takahashi, Kazufumi,Tashiro, Masashi
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p. 1681 - 1685
(2007/10/02)
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