The reaction mechanism of 2-methoxybenzaldehyde, 4-bromo-indanone, malononitrile and ammonium acetate one-pot to form 6-(2-methoxyphenyl)-2-amino-6-bromo-5 Hindeno[1,2-b]pyridine-3-carbonitrile was studied by densit...The reaction mechanism of 2-methoxybenzaldehyde, 4-bromo-indanone, malononitrile and ammonium acetate one-pot to form 6-(2-methoxyphenyl)-2-amino-6-bromo-5 Hindeno[1,2-b]pyridine-3-carbonitrile was studied by density functional theory. The geometries of the reactants, transition states, intermediates and products were optimized at the PW91/DNP level. Vibration analysis was carried out to confirm the transition state structure. Reaction pathways were investigated in this study. The result indicates that the reaction Re→ TSB1→IMB1→ TSB2→ IMB2→TSB3→IMB3→TSB4→IMB4→TSB5→IMB5→TSB6→IMB6→TSB7→IMB7→ TSB8→IMB8→TSB9→IMB9→P2 is the main pathway, the activation energy of which is the lowest. The dominant product predicted theoretically is in agreement with the experiment results.展开更多
The high amount of l-lysine can increase the potential risk of cardiovascular disease.Additionally,2-methoxy benzaldehyde(2-MB)has high toxicity and can easily pollute the environment.In this work,carbon quantum dots(...The high amount of l-lysine can increase the potential risk of cardiovascular disease.Additionally,2-methoxy benzaldehyde(2-MB)has high toxicity and can easily pollute the environment.In this work,carbon quantum dots(CQDs)can be encapsulated into Eu-BTB(H_(3)BTB=1,3,5-tri(4-carboxyphenyl)benzene),forming the multi-emission composite material Eu-BTB@CQDs.It has two emissions peaks(617 nm for Eu and 470 nm for CQDs).Eu-BTB@CQDs can be applied as bi-functional ratiometric“off&on”luminescent sensor for l-lysine and 2-MB with high sensitivity and selectivity,the low limit of detection(LOD)for l-lysine is 3.68μmol/L and for 2-MB is 0.54μmol/L,respectively.Additionally,Eu-BTB@CQDs can quantitatively discriminate l-lysine in the mixed d-and l-lysine water solutions(five different concentrations ratio of l/d-lysine has been set)makes the chiral detection of l-lysine are more meaningful.On the other hand,Eu-BTB@CQDs also can detect 2-MB over 4-methoxybenzaldehyde(4-MB)with high selectivity.Further the detection of 2-MB and l-lysine in the lake water real samples with the reasonable recovery rate.Finally,the detection mechanisms for l-lysine and 2-MB were also investigated and discussed in detail.展开更多
基金Project supported by the Scientific and Technological Research Program of Chongqing Municipal Education Commission(KJ1601215,KJ15012002)the Ministry of Education “Chunhui Plan”(Z2016177)
文摘The reaction mechanism of 2-methoxybenzaldehyde, 4-bromo-indanone, malononitrile and ammonium acetate one-pot to form 6-(2-methoxyphenyl)-2-amino-6-bromo-5 Hindeno[1,2-b]pyridine-3-carbonitrile was studied by density functional theory. The geometries of the reactants, transition states, intermediates and products were optimized at the PW91/DNP level. Vibration analysis was carried out to confirm the transition state structure. Reaction pathways were investigated in this study. The result indicates that the reaction Re→ TSB1→IMB1→ TSB2→ IMB2→TSB3→IMB3→TSB4→IMB4→TSB5→IMB5→TSB6→IMB6→TSB7→IMB7→ TSB8→IMB8→TSB9→IMB9→P2 is the main pathway, the activation energy of which is the lowest. The dominant product predicted theoretically is in agreement with the experiment results.
基金supported financially by Science&Technology Development Fund of Tianjin Education Commission for Higher Education(No.2019ZD15).
文摘The high amount of l-lysine can increase the potential risk of cardiovascular disease.Additionally,2-methoxy benzaldehyde(2-MB)has high toxicity and can easily pollute the environment.In this work,carbon quantum dots(CQDs)can be encapsulated into Eu-BTB(H_(3)BTB=1,3,5-tri(4-carboxyphenyl)benzene),forming the multi-emission composite material Eu-BTB@CQDs.It has two emissions peaks(617 nm for Eu and 470 nm for CQDs).Eu-BTB@CQDs can be applied as bi-functional ratiometric“off&on”luminescent sensor for l-lysine and 2-MB with high sensitivity and selectivity,the low limit of detection(LOD)for l-lysine is 3.68μmol/L and for 2-MB is 0.54μmol/L,respectively.Additionally,Eu-BTB@CQDs can quantitatively discriminate l-lysine in the mixed d-and l-lysine water solutions(five different concentrations ratio of l/d-lysine has been set)makes the chiral detection of l-lysine are more meaningful.On the other hand,Eu-BTB@CQDs also can detect 2-MB over 4-methoxybenzaldehyde(4-MB)with high selectivity.Further the detection of 2-MB and l-lysine in the lake water real samples with the reasonable recovery rate.Finally,the detection mechanisms for l-lysine and 2-MB were also investigated and discussed in detail.