lnu.sePublikationer
Ändra sökning
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Computational Comparison of Chemical and Isotopic Approaches to Control the Photoisomerization Dynamics of Light-Driven Molecular Motors
Univ Girona, Spain.ORCID-id: 0000-0003-0222-6380
Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för kemi och biomedicin (KOB).ORCID-id: 0000-0002-4199-2750
Linköping University, Sweden.ORCID-id: 0000-0001-5847-1196
2021 (Engelska)Ingår i: Journal of Organic Chemistry, ISSN 0022-3263, E-ISSN 1520-6904, Vol. 86, nr 8, s. 5552-5559Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Synthetic molecular motors driven by E/Z photoisomerization reactions are able to produce unidirectional rotary motion because of a structural asymmetry that makes one direction of rotation more probable than the other. In most such motors, this asymmetry is realized through the incorporation of a chemically asymmetric carbon atom. Here, we present molecular dynamics simulations based on multiconfigurational quantum chemistry to investigate whether the merits of this approach can be equaled by an alternative approach that instead exploits isotopic chirality. By first considering an N-methylpyrrolidine-cyclopentadiene motor design, it is shown that isotopically chiral variants of this design undergo faster photoisomerizations than a chemically chiral counterpart, while maintaining rotary photoisomerization quantum yields of similarly high magnitude. However, by subsequently considering a pyrrolinium-cyclopentene design, it is also found that the introduction of isotopic chirality does not provide any control of the directionality of the photoinduced rotations within this framework. Taken together, the results highlight both the potential usefulness of isotopic rather than chemical chirality for the design of light-driven molecular motors, and the need for further studies to establish the exact structural circumstances under which this asymmetry is best exploited.

Ort, förlag, år, upplaga, sidor
American Chemical Society (ACS) , 2021. Vol. 86, nr 8, s. 5552-5559
Nationell ämneskategori
Organisk kemi
Forskningsämne
Kemi, Organisk kemi
Identifikatorer
URN: urn:nbn:se:lnu:diva-105826DOI: 10.1021/acs.joc.1c00063ISI: 000641292800013PubMedID: 33784457Scopus ID: 2-s2.0-85104918452Lokalt ID: 2021OAI: oai:DiVA.org:lnu-105826DiVA, id: diva2:1580090
Tillgänglig från: 2021-07-13 Skapad: 2021-07-13 Senast uppdaterad: 2022-09-02Bibliografiskt granskad

Open Access i DiVA

Fulltext saknas i DiVA

Övriga länkar

Förlagets fulltextPubMedScopus

Person

Oruganti, Baswanth

Sök vidare i DiVA

Av författaren/redaktören
Wang, JunOruganti, BaswanthDurbeej, Bo
Av organisationen
Institutionen för kemi och biomedicin (KOB)
I samma tidskrift
Journal of Organic Chemistry
Organisk kemi

Sök vidare utanför DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetricpoäng

doi
pubmed
urn-nbn
Totalt: 37 träffar
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf