48171-42-2Relevant academic research and scientific papers
DFT and experimental exploration of intramolecular [2 + 2 + 2] cycloaddition of oxanorbornadienedicarboxylates and analogues
Li, Xinyao,Xu, Jiaxi
, p. 3039 - 3047 (2013)
The facile intramolecular [2 + 2 + 2] homo-Diels-Alder cycloadditions of oxanorbornadienedicarboxylates and analogues have been investigated by theoretical calculations using B3LYP and M06-2X density functional methods and experimental confirmation. The oxanorbornadienedicarboxylates formed from furans and but-2-ynedioates undergo the resulting intramolecular [2 + 2 + 2] cycloaddition in a concerted but asynchronous fashion, requiring energy barriers of about 30 kcal/mol to construct five- and three-membered rings simultaneously. Bridgehead substitutents have little influence on the regioselectivity, whereas 5-substitutents involving steric hindrance or electron-acceptor groups are predicted to attenuate the cycloaddition at the substituted side. Furthermore, the linker length, unsaturated bonds, and bridge-ring size are very sensitive to the cyclization rate. Additionally, aza- and norbornadienedicarboxylates demonstrate less reactivity, while thionorbornadienedicarboxylates show more reactivity with the challenge of their synthesis. The intermolecular version was also evaluated in comparison with the intramolecular version. Finally, our experimental tests verified the calculational prediction of the regioselectivity and reactivity.
Novel ferrocene-based 1,2,3-triazolyl compounds: Synthesis, anti-migration properties and catalytic effects on oxidizers during combustion
Cheng, Wenqian,Shi, Xiaoling,Zhang, Yu,Jian, Yajun,Zhang, Guofang
, (2019/12/26)
To tackle high-migratory and high-volatility problem of marketed neutral ferrocene-based burning rate catalysts, twenty-one ferrocene-based 1,2,3-triazolyl compounds (Fc-TAZs) were synthesized by click reaction and characterized completely by NMR, FT-IR,
Synthesis and antibacterial activity of some novel piperazinophanes with an intraannular ester functionality
Selvarani, Sivasamy,Rajakumar, Perumal
, p. 9494 - 9499 (2016/11/11)
1:1 and 2:2 oligomeric piperazinophanes with an intraannular ester functionality have been synthesized via Mannich reaction of various aromatic esters with piperazine by a one-pot reaction under benign conditions through the multicomponent reaction methodology. The newly synthesized piperazinophanes were characterized using spectral and analytical methods. The ester based 1:1 oligomeric piperazinophanes exhibit good target binding ability in molecular docking studies and also show better antibacterial activity against Escherichia coli, Klebsiella pneumoniae, Staphylococcus aureus and Streptococcus pyogenes bacteria than the 2:2 oligomeric piperazinophanes.
