1973-09-7Relevant articles and documents
Optoelectronic and charge transport properties of D-n-A type 1,3,5-triazine derivatives: A combined experimental and DFT study
Chetti, Prabhakar,Pola, Someshwar,V. M., Vidya
, (2020/10/02)
The synthesis of five D-n-A type star-shaped octupolar molecules is presented in the current work. The exploration of the potential applicability of molecules under study in organic optoelectronics as electron or hole transporting materials is carried out by DFT methods. All the molecules have a 1,3,5-triazine core, which acts as an electron acceptor (A). Phenyl ring and pyridine ring act as electron donors (D) in AZ and PZ series of molecules respectively. The donor and acceptor core are connected by -NH bridge (n). The crystal structure of a molecule in the PZ series is elucidated. Thermogravimetric studies are carried out to confirm the thermal stability of molecules. The frontier molecular orbitals of molecules are characterized with the help of cyclic voltammetry. With the assistance of DFT methodologies, the whole research presented in this work focuses on the electronic excitations, reorganization energies, electron affinity, ionization potential and features of frontier molecular orbitals of molecules. The investigation of the variation of optoelectronic properties of molecules with changing patterns of nucleophilic substitution on 1,3,5-triazine core and presence of a hetero (nitrogen) atom in the donor part of the molecule is also accomplished.
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.
Cardioprotective effect of novel sulphonamides-1,3,5-triazine conjugates against ischaemic–reperfusion injury via selective inhibition of MMP-9
Zheng, Xiao-Zhu,Zhou, Jia-Li,Ye, Jing,Guo, Pei-Pei,Lin, Chun-Shui
, p. 756 - 765 (2016/10/19)
Diseases affecting cardiovascular system are ranked as a top most cause of morbidity and mortality. Herein, a novel class sulphonamides-1,3,5-triazine conjugates have been synthesized and tested for inhibitory activity against MMP-2 and MMP-9. The results of the study showed that these molecules efficiently inhibit MMP-9 than MMP-2, revealing compound 8e as the most potent inhibitor (IC50?=?2.34?±?0.56?nm). Due to involvement of MMP-9 in many cardiovascular diseases, particularly in myocardial ischaemia (MI), compound 8e was further subjected for the determination of the protective effect on isoproterenol (ISO)-induced myocardial injury in rats.