FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2913530112> ?p ?o ?g. }

• W2913530112 endingPage "4348" @default.
• W2913530112 startingPage "4339" @default.
• W2913530112 abstract "A systematic study for the rational design of porphyrins (P4 spider-shaped derivatives) with potential application in dye-sensitized solar cells is presented. Using density functional theory (DFT) (B3LYP/6-31G*) and time-dependent DFT (M06/6-31G*) we show that the UV-vis absorption properties of a spider-shaped Zn(ii) porphyrin, previously synthesized by Stangel et al., may be greatly improved by applying some push-pull strategies in meso positions. We found that the selected triphenylamine push group induces a remarkable improvement in the absorption bands of P4 spider-shaped derivatives. The pull effect reached through the π-electron-rich phenyl group and the benzodithiazole (BTD) group allowed the Q bands to be red-shifted up to 689 nm, much longer than the 593 nm reported experimentally for the original spider-shaped porphyrin. The adsorption results of the P4 spider-shaped derivatives onto a TiO2-anatase surface model [Ti16O34H4] through the carboxylic acid group showed that the adsorptions energies were favourable and very similar in all cases. Natural bond orbitals (NBO) indicated a two-center bond (BD) O(carboxyl)-Ti(TiO2) for the porphyrin with the highest adsorption energy (8.27 kcal mol-1), and donor acceptor interactions from LP O(carboxyl) to Ti(TiO2) for the other porphyrins. The natural transition orbitals (NTO) for P4-derivatives-TiO2 confirm the nature of the excited states associated with Q and Soret bands. Finally, the frontier molecular orbitals revealed charge-separated states between those occupied and unoccupied, indicating a favourable charge-transfer process between the dyes and the surface conduction bands. In conclusion, this work showed a systematic study based on the push-pull strategy that improves the performance of porphyrins with the purpose to be used in dye-sensitized solar cells." @default.
• W2913530112 created "2019-02-21" @default.
• W2913530112 creator A5007798531 @default.
• W2913530112 creator A5009989764 @default.
• W2913530112 creator A5024875755 @default.
• W2913530112 date "2019-01-01" @default.
• W2913530112 modified "2023-10-18" @default.
• W2913530112 title "The influence of antenna and anchoring moieties on the improvement of photoelectronic properties in Zn(<scp>ii</scp>)–porphyrin–TiO₂ as potential dye-sensitized solar cells" @default.
• W2913530112 cites W1591188477 @default.
• W2913530112 cites W1613111302 @default.
• W2913530112 cites W1614843501 @default.
• W2913530112 cites W1615871248 @default.
• W2913530112 cites W1974139682 @default.
• W2913530112 cites W1974198333 @default.
• W2913530112 cites W1975798543 @default.
• W2913530112 cites W1986621268 @default.
• W2913530112 cites W1989588589 @default.
• W2913530112 cites W1989854295 @default.
• W2913530112 cites W1992529059 @default.
• W2913530112 cites W1992679438 @default.
• W2913530112 cites W1993840068 @default.
• W2913530112 cites W1996829882 @default.
• W2913530112 cites W1996843077 @default.
• W2913530112 cites W2000306029 @default.
• W2913530112 cites W2001022518 @default.
• W2913530112 cites W2002068898 @default.
• W2913530112 cites W2003373011 @default.
• W2913530112 cites W2023271753 @default.
• W2913530112 cites W2028751304 @default.
• W2913530112 cites W2029961407 @default.
• W2913530112 cites W2030048650 @default.
• W2913530112 cites W2037631523 @default.
• W2913530112 cites W2043347539 @default.
• W2913530112 cites W2043445343 @default.
• W2913530112 cites W2043680201 @default.
• W2913530112 cites W2045478940 @default.
• W2913530112 cites W2046048872 @default.
• W2913530112 cites W2052717971 @default.
• W2913530112 cites W2055428380 @default.
• W2913530112 cites W2055499045 @default.
• W2913530112 cites W2056742055 @default.
• W2913530112 cites W2058363175 @default.
• W2913530112 cites W2059135307 @default.
• W2913530112 cites W2070952270 @default.
• W2913530112 cites W2072246233 @default.
• W2913530112 cites W2074001389 @default.
• W2913530112 cites W2077822985 @default.
• W2913530112 cites W2086957099 @default.
• W2913530112 cites W2088046216 @default.
• W2913530112 cites W2089292398 @default.
• W2913530112 cites W2095062688 @default.
• W2913530112 cites W2097070847 @default.
• W2913530112 cites W2097894171 @default.
• W2913530112 cites W2103100626 @default.
• W2913530112 cites W2106437986 @default.
• W2913530112 cites W2107021542 @default.
• W2913530112 cites W2121203657 @default.
• W2913530112 cites W2128496582 @default.
• W2913530112 cites W2132525235 @default.
• W2913530112 cites W2136545558 @default.
• W2913530112 cites W2142263007 @default.
• W2913530112 cites W2143981217 @default.
• W2913530112 cites W2150195378 @default.
• W2913530112 cites W2150697053 @default.
• W2913530112 cites W2154365212 @default.
• W2913530112 cites W2155452196 @default.
• W2913530112 cites W2231086737 @default.
• W2913530112 cites W2277505308 @default.
• W2913530112 cites W2306756201 @default.
• W2913530112 cites W2313868997 @default.
• W2913530112 cites W2315677700 @default.
• W2913530112 cites W2316816807 @default.
• W2913530112 cites W2324400379 @default.
• W2913530112 cites W2325438907 @default.
• W2913530112 cites W2327402315 @default.
• W2913530112 cites W2328566728 @default.
• W2913530112 cites W2330822340 @default.
• W2913530112 cites W2338724056 @default.
• W2913530112 cites W2418121032 @default.
• W2913530112 cites W2498019823 @default.
• W2913530112 cites W2529922374 @default.
• W2913530112 cites W2566067055 @default.
• W2913530112 cites W2588774754 @default.
• W2913530112 cites W2589021037 @default.
• W2913530112 cites W2592866084 @default.
• W2913530112 cites W2610080718 @default.
• W2913530112 cites W2731538407 @default.
• W2913530112 cites W2773728621 @default.
• W2913530112 cites W2782217437 @default.
• W2913530112 cites W2794756481 @default.
• W2913530112 cites W2809451431 @default.
• W2913530112 cites W4231296506 @default.
• W2913530112 cites W4238648417 @default.
• W2913530112 cites W4292053748 @default.
• W2913530112 cites W895020125 @default.
• W2913530112 doi "https://doi.org/10.1039/c8cp06988c" @default.
• W2913530112 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30724278" @default.
• W2913530112 hasPublicationYear "2019" @default.

• next