Two novel polyoxygenated pyrrolylpyridine and bipyrrole alkaloids, speranskilatine A 1, and speranberculatine A 2, have been isolated from Speranskia tuberculata. Their structures were elucidated by spectroscopic meth...Two novel polyoxygenated pyrrolylpyridine and bipyrrole alkaloids, speranskilatine A 1, and speranberculatine A 2, have been isolated from Speranskia tuberculata. Their structures were elucidated by spectroscopic methods including 2D NMR techniques and X-ray crystallographic analysis.展开更多
Dye-sensitized solar cells(DSSCs)have gained critical importance as a leading emerging photovoltaic technology for low-cost power generation due to their simple production,light weight,applicability to the development...Dye-sensitized solar cells(DSSCs)have gained critical importance as a leading emerging photovoltaic technology for low-cost power generation due to their simple production,light weight,applicability to the development of flexible photovoltaic devices,and use of abundant and inexpensive materials,including advantageous metal-free organic dyes.In this context,as a continuation of our work on DSSCs,a theoretical examination using density functional theory(DFT)and time-dependent density functional theory(TD-DFT)was conducted to evaluate the photovoltaic performance of eight new organic dyes.Each dye contains an electron donor group((E)-2-(2-(thiophen-3-yl)vinyl)-1,1′-bipyrrole),an electron acceptor group(cyanoacrylic acid(CCA)),and four auxiliary donor/acceptor groups,i.e.,3,4-ethylenedioxythiophene(EDOT),furan/benzothiadiazole(BTZ),diketopyrrolopyrrole(DPP)linked toπ-conjugated bridges such as styrene or thiophene.We calculated several parameters for each dye,including EHOMO,ELUMO,Egap,𝜆max,Eex,pen-circuit photovoltage(VOC),light harvesting efficiency(LHE),regeneration driving force(ΔGreg),electron injection driving force(ΔGinject),and excitation lifetime(𝜏)to determine the photovoltaic efficiency of each dye.The results showed that the new dyes exhibited good performance and remarkable energy-conversion efficiencies.Additionally,all investigated dyes posed as promising candidates for the generation of effective DSSC sensitizers,particularly M6,which contained a styrene-linked EDOT auxiliary donor group.展开更多
文摘Two novel polyoxygenated pyrrolylpyridine and bipyrrole alkaloids, speranskilatine A 1, and speranberculatine A 2, have been isolated from Speranskia tuberculata. Their structures were elucidated by spectroscopic methods including 2D NMR techniques and X-ray crystallographic analysis.
文摘Dye-sensitized solar cells(DSSCs)have gained critical importance as a leading emerging photovoltaic technology for low-cost power generation due to their simple production,light weight,applicability to the development of flexible photovoltaic devices,and use of abundant and inexpensive materials,including advantageous metal-free organic dyes.In this context,as a continuation of our work on DSSCs,a theoretical examination using density functional theory(DFT)and time-dependent density functional theory(TD-DFT)was conducted to evaluate the photovoltaic performance of eight new organic dyes.Each dye contains an electron donor group((E)-2-(2-(thiophen-3-yl)vinyl)-1,1′-bipyrrole),an electron acceptor group(cyanoacrylic acid(CCA)),and four auxiliary donor/acceptor groups,i.e.,3,4-ethylenedioxythiophene(EDOT),furan/benzothiadiazole(BTZ),diketopyrrolopyrrole(DPP)linked toπ-conjugated bridges such as styrene or thiophene.We calculated several parameters for each dye,including EHOMO,ELUMO,Egap,𝜆max,Eex,pen-circuit photovoltage(VOC),light harvesting efficiency(LHE),regeneration driving force(ΔGreg),electron injection driving force(ΔGinject),and excitation lifetime(𝜏)to determine the photovoltaic efficiency of each dye.The results showed that the new dyes exhibited good performance and remarkable energy-conversion efficiencies.Additionally,all investigated dyes posed as promising candidates for the generation of effective DSSC sensitizers,particularly M6,which contained a styrene-linked EDOT auxiliary donor group.
