- 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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- One-Pot synthesis of sulfonamides from primary and secondary amine derived sulfonate salts using cyanuric chloride
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A convenient, mild and efficient one-pot synthesis of new sulfonamides is described. The reaction of primary or secondary amine derived sulfonate salts in the presence of cyanuric chloride, triethylamine as base, and anhydrous acetonitrile as solvent at room temperature gives the corresponding sulfonamides in good to excellent yields. Georg Thieme Verlag Stuttgart.
- Rad, Mohammad Navid Soltani,Khalafi-Nezhad, Ali,Asrari, Zeinab,Behrouz, Somayeh,Amini, Zohreh,Behrouz, Marzieh
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scheme or table
p. 3983 - 3988
(2010/03/26)
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- The umpolung of substituent effect in nucleophilic aromatic substitution. A new approach to the synthesis of N,N-disubstituted melamines (triazine triskelions) under mild reaction conditions
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By the umpolung of substituent effect 1,3,5-triazines substituted with three dialkylamino groups were prepared under mild reaction conditions by treatment of cyanuric chloride with tertiary amines. Quaternary N-triazinylammonium salts were identified as reactive intermediates activating the triazine ring and strongly promoting the persubstitution of all chlorine atoms. The final degradation of intermediate N-triazinylammonium chlorides proceeded at room temperature or in boiling dichloromethane spontaneously within irreversible evolution of appropriate chloroalkane.
- Kolesinska, Beata,Kaminski, Zbigniew J.
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experimental part
p. 3573 - 3576
(2009/09/08)
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- A practical and easy synthesis of 2,4,6-trisubstituted-s-triazines
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Triflic anhydride was found to be efficient for the cyclotrimerization of dialkylcyanamides under mild conditions. The same reaction can be applied to aryl nitriles and thiocyanates.
- Herrera, Antonio,Martinez-Alvarez, Roberto,Ramiro, Pedro,Chioua, Mourad,Chioua, Rachid
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p. 503 - 505
(2007/10/03)
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- Reaction of disubstituted cyanamides with formamides under high pressure
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High pressure-assisted co-cyclization of disubstituted cyanamides with formamide or monosubstituted formamides gave 2-amino- or 2-monosubstituted amino-4,6-bis(disubstituted amino)-1,3,5-triazines in one pot.
- Shibuya, Isao,Oishi, Akihiro,Yasumoto, Masahiko
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p. 1659 - 1662
(2007/10/03)
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- Recherche de nouveaux solvants organiques utilisables dans les accumulateurs au lithium (II). Proprietes de certains nitriles aliphatiques substitues par des groupements donneurs
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Among new organic solvents which can be stable towards metallic lithium, possessing a low activity at the anode or/and the cathode are three substituted nitriles with alkoxy- or amino- groups.Presented results allow to discuss their eventual use in lithium batteries.
- Guibert, Sylvie,Cariou, Michel,Simonet, Jacques
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p. 924 - 929
(2007/10/02)
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- Amination, III. Trimethylsilanol as Leaving Group, V. Silylation - Amination of Hydroxy N-Heterocycles
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Hydroxy N-heterocycles such as 18, 21, 26, and others are efficiently aminated in a one-step/one-pot procedure by silylation-amination to give 20, 23 - 25 etc.Silylation converts aromatic hydroxy N-heterocycles into activated and lipophilic intermediates of type 3, 8 which react in situ with ammonia, primary or secondary amines to form the corresponding mono-, bis- or tris-aminated products (5, 10).This addition-elimination of amines to O-silylated heterocycles is Lewis acid-catalysed and proceeds usually in high yields if the leaving group trimethylsilanol is converted in situ by excess silylated agent into hexamethyldisiloxane.Scope and limitations of this simple procedure are discussed.
- Vorbrueggen, Helmut,Krolikiewicz, Konrad
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p. 1523 - 1541
(2007/10/02)
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