Rational design of red-shifted 1,2-azaborinine-based molecular solar thermals
Rational computational design yields push-pull 4,5-substituted 1,2-azaborinines as molecular solar thermals with improved light harvesting. - , - 1,2-Azaborinines are a promising molecular class for application as molecular solar thermal (MOST) systems offering a solution for...
Gespeichert in:
| Hauptverfasser: | , , , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
05 May 2025
|
| In: |
Chemical communications
Year: 2025, Jahrgang: 61, Heft: 46, Pages: 8351-8354 |
| ISSN: | 0022-4936 |
| DOI: | 10.1039/D5CC01963J |
| Online-Zugang: | Verlag, kostenfrei, Volltext: https://doi.org/10.1039/D5CC01963J Verlag, kostenfrei, Volltext: https://xlink.rsc.org/?DOI=D5CC01963J 
|
| Verfasserangaben: | Adrian J. Müller, Johannes Markhart, Holger F. Bettinger and Andreas Dreuw |
MARC
| LEADER | 00000naa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 193463963X | ||
| 003 | DE-627 | ||
| 005 | 20250825124948.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 250825s2025 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1039/D5CC01963J |2 doi | |
| 035 | |a (DE-627)193463963X | ||
| 035 | |a (DE-599)KXP193463963X | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Müller, Adrian J. |e VerfasserIn |0 (DE-588)1374714577 |0 (DE-627)1934643173 |4 aut | |
| 245 | 1 | 0 | |a Rational design of red-shifted 1,2-azaborinine-based molecular solar thermals |c Adrian J. Müller, Johannes Markhart, Holger F. Bettinger and Andreas Dreuw |
| 264 | 1 | |c 05 May 2025 | |
| 300 | |a 4 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Gesehen am 25.08.2025 | ||
| 520 | |a Rational computational design yields push-pull 4,5-substituted 1,2-azaborinines as molecular solar thermals with improved light harvesting. - , - 1,2-Azaborinines are a promising molecular class for application as molecular solar thermal (MOST) systems offering a solution for solar energy storage. Our computational screening of 4,5-substituted derivatives using density functional theory targeting excitation and storage energies revealed push-pull systems with significantly red-shifted absorption bands, enhancing their spectral overlap with the solar spectrum. Among these, the 4-cyano-5-hydroxy derivative, with a 1.1 eV red-shift of the first excited state compared to the unsubstituted molecule, was investigated in detail and was shown to retain the favourable properties of the parent system. It is thus particularly well suited as a MOST system. | ||
| 700 | 1 | |a Markhart, Johannes |e VerfasserIn |0 (DE-588)1374714933 |0 (DE-627)1934644064 |4 aut | |
| 700 | 1 | |a Bettinger, Holger |d 1970- |e VerfasserIn |0 (DE-588)120611570 |0 (DE-627)704872641 |0 (DE-576)29230143X |4 aut | |
| 700 | 1 | |a Dreuw, Andreas |d 1972- |e VerfasserIn |0 (DE-588)1060214598 |0 (DE-627)799305626 |0 (DE-576)416304974 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Chemical communications |d Cambridge : Soc., 1965 |g 61(2025), 46, Seite 8351-8354 |w (DE-627)12953465X |w (DE-600)215830-9 |w (DE-576)01496337X |x 0022-4936 |7 nnas |a Rational design of red-shifted 1,2-azaborinine-based molecular solar thermals |
| 773 | 1 | 8 | |g volume:61 |g year:2025 |g number:46 |g pages:8351-8354 |g extent:4 |a Rational design of red-shifted 1,2-azaborinine-based molecular solar thermals |
| 856 | 4 | 0 | |u https://doi.org/10.1039/D5CC01963J |x Verlag |x Resolving-System |z kostenfrei |3 Volltext |
| 856 | 4 | 0 | |u https://xlink.rsc.org/?DOI=D5CC01963J |x Verlag |z kostenfrei |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20250825 | ||
| 993 | |a Article | ||
| 994 | |a 2025 | ||
| 998 | |g 1060214598 |a Dreuw, Andreas |m 1060214598:Dreuw, Andreas |d 700000 |d 708000 |e 700000PD1060214598 |e 708000PD1060214598 |k 0/700000/ |k 1/700000/708000/ |p 3 | ||
| 998 | |g 1374714933 |a Markhart, Johannes |m 1374714933:Markhart, Johannes |d 160000 |d 160200 |e 160000PM1374714933 |e 160200PM1374714933 |k 0/160000/ |k 1/160000/160200/ |p 2 | ||
| 998 | |g 1374714577 |a Müller, Adrian J. |m 1374714577:Müller, Adrian J. |d 700000 |d 708000 |e 700000PM1374714577 |e 708000PM1374714577 |k 0/700000/ |k 1/700000/708000/ |p 1 |x j | ||
| 999 | |a KXP-PPN193463963X |e 476387568X | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"note":["Gesehen am 25.08.2025"],"recId":"193463963X","person":[{"given":"Adrian J.","display":"Müller, Adrian J.","role":"aut","family":"Müller"},{"role":"aut","family":"Markhart","display":"Markhart, Johannes","given":"Johannes"},{"role":"aut","family":"Bettinger","given":"Holger","display":"Bettinger, Holger"},{"given":"Andreas","display":"Dreuw, Andreas","family":"Dreuw","role":"aut"}],"language":["eng"],"name":{"displayForm":["Adrian J. Müller, Johannes Markhart, Holger F. Bettinger and Andreas Dreuw"]},"origin":[{"dateIssuedDisp":"05 May 2025","dateIssuedKey":"2025"}],"relHost":[{"titleAlt":[{"title":"ChemComm"}],"disp":"Rational design of red-shifted 1,2-azaborinine-based molecular solar thermalsChemical communications","type":{"bibl":"periodical"},"corporate":[{"role":"isb","display":"Chemical Society"},{"display":"Royal Society of Chemistry","role":"isb"}],"pubHistory":["1965 - 1968; 1996 - 2009; 46.2010 -"],"note":["Zusatz ab 1996","Enth. CD-ROMs","Urh. bis 1968: The Chemical Society"],"language":["eng"],"part":{"year":"2025","volume":"61","issue":"46","pages":"8351-8354","extent":"4","text":"61(2025), 46, Seite 8351-8354"},"origin":[{"publisher":"Soc. ; Soc.","dateIssuedDisp":"1965-","dateIssuedKey":"1965","publisherPlace":"Cambridge ; London"}],"title":[{"subtitle":"ChemComm","title":"Chemical communications","title_sort":"Chemical communications"}],"id":{"zdb":["215830-9"],"eki":["12953465X"],"issn":["0022-4936","0009-241X","1359-7345"]},"recId":"12953465X","name":{"displayForm":["The Royal Society of Chemistry"]}}],"id":{"eki":["193463963X"],"doi":["10.1039/D5CC01963J"]},"physDesc":[{"extent":"4 S."}],"title":[{"title_sort":"Rational design of red-shifted 1,2-azaborinine-based molecular solar thermals","title":"Rational design of red-shifted 1,2-azaborinine-based molecular solar thermals"}],"type":{"bibl":"article-journal","media":"Online-Ressource"}} | ||
| SRT | |a MUELLERADRRATIONALDE0520 | ||