Nitroalkanes react smoothly with CF_3CCl_2COCH=CHPh via Michael addition in the presence of inorganic bases such as KF/Al2O3 or K2CO3, giving fluorinecontaining γ-nitro ketones in good yields.
Michael addition of nitroalkanes to α,β-unsaturated carbonyl compounds occurs in the presence of KF/AI_2O_3/PEG4000 without solvent.Yields are fair to good and work-ups are easy.
Bond dissociation energies for the removal of nitrogen dioxide group in some nitroalkane energetic materials have been calculated by using the three hybrid density functional theory （DFT） methods B3LYP, B3PW91 and B...Bond dissociation energies for the removal of nitrogen dioxide group in some nitroalkane energetic materials have been calculated by using the three hybrid density functional theory （DFT） methods B3LYP, B3PW91 and B3P86 with 6-31g^＊＊ and 6-311g^＊＊ basis sets. The computed BDEs have been compared with the available experimental results. It is found that the B3P86 method with 6-31g^＊＊ and 6-311g^＊＊ basis sets can obtain satisfactory bond dissociation energies （BDEs）, which are in extraordinary agreement with the experimental data. Considering the smaller mean absolute deviation and maximum difference, the reliable B3P86/6-311g^＊＊ method was recommended to compute the BDEs for the removal of nitrogen dioxide group in the nitroalkane energetic materials. Using the method, the BDEs of 8 other nitroalkane energetic materials have been calculated and the maximum difference from experimental value is 1.76 kcal.mo1^-1 （for the BDE of tC4Hg-NOz）, which further proves the reliability of B3P86/6-311g^＊＊ method. In addition, it is noted that the BDEs of C-NO2 bond change slightly for main chain nitroalkane compounds with the maximum difference of only 3.43 kcal mo1^-1.展开更多
A facile and efficient synthesis of highly substituted pyrroles has been achieved by a one-pot three-component coupling reaction of aldehyde, amine and nitroalkane by triethyl orthoformate.
A series of novel Schiff bases bearing triazole structure were synthesized and characterized by LR and NMR. Mn（OAc）2/Schiff base efficiently catalyzed Henry reaction of nitroalkanes with aldehydes to produce the cor...A series of novel Schiff bases bearing triazole structure were synthesized and characterized by LR and NMR. Mn（OAc）2/Schiff base efficiently catalyzed Henry reaction of nitroalkanes with aldehydes to produce the corresponding products of ^-nitroalcohols, under mild conditions with high yields （up to 99%）. A reaction mechanism is proposed based on the experimental results.展开更多
An efficient synthesis of substituted pyrroles via ultrasound assisted three component coupling reaction of amines with α,β unsaturated aldehydes and nitroalkanes is reported.
文摘Nitroalkanes react smoothly with CF_3CCl_2COCH=CHPh via Michael addition in the presence of inorganic bases such as KF/Al2O3 or K2CO3, giving fluorinecontaining γ-nitro ketones in good yields.
文摘Michael addition of nitroalkanes to α,β-unsaturated carbonyl compounds occurs in the presence of KF/AI_2O_3/PEG4000 without solvent.Yields are fair to good and work-ups are easy.
基金The project was supported by the National Natural Science Foundation of China (No. 10574096 and 10676025)
文摘Bond dissociation energies for the removal of nitrogen dioxide group in some nitroalkane energetic materials have been calculated by using the three hybrid density functional theory （DFT） methods B3LYP, B3PW91 and B3P86 with 6-31g^＊＊ and 6-311g^＊＊ basis sets. The computed BDEs have been compared with the available experimental results. It is found that the B3P86 method with 6-31g^＊＊ and 6-311g^＊＊ basis sets can obtain satisfactory bond dissociation energies （BDEs）, which are in extraordinary agreement with the experimental data. Considering the smaller mean absolute deviation and maximum difference, the reliable B3P86/6-311g^＊＊ method was recommended to compute the BDEs for the removal of nitrogen dioxide group in the nitroalkane energetic materials. Using the method, the BDEs of 8 other nitroalkane energetic materials have been calculated and the maximum difference from experimental value is 1.76 kcal.mo1^-1 （for the BDE of tC4Hg-NOz）, which further proves the reliability of B3P86/6-311g^＊＊ method. In addition, it is noted that the BDEs of C-NO2 bond change slightly for main chain nitroalkane compounds with the maximum difference of only 3.43 kcal mo1^-1.
基金This work is financially supported by the National Natural Science Foundation of China(No.29972037).
文摘A facile and efficient synthesis of highly substituted pyrroles has been achieved by a one-pot three-component coupling reaction of aldehyde, amine and nitroalkane by triethyl orthoformate.
基金support from the National Natural Science Foundation of China(Nos.20962018, 20862015 and 20562011)
文摘A series of novel Schiff bases bearing triazole structure were synthesized and characterized by LR and NMR. Mn（OAc）2/Schiff base efficiently catalyzed Henry reaction of nitroalkanes with aldehydes to produce the corresponding products of ^-nitroalcohols, under mild conditions with high yields （up to 99%）. A reaction mechanism is proposed based on the experimental results.
基金ProjectsupportedbytheNationalNaturalScienceFoundationofChina (No .2 9972 0 3 7)
文摘An efficient synthesis of substituted pyrroles via ultrasound assisted three component coupling reaction of amines with α,β unsaturated aldehydes and nitroalkanes is reported.
