dc.contributor.author
Wang,Jun
dc.contributor.author
Oruganti, Baswanth
dc.contributor.author
Durbeej, Bo
dc.date.accessioned
2024-06-18T13:56:04Z
dc.date.available
2024-06-18T13:56:04Z
dc.date.issued
2020-08-21
dc.identifier
http://hdl.handle.net/10256/19072
dc.identifier.uri
https://hdl.handle.net/10256/19072
dc.description.abstract
Molecular dynamics simulations are performed to explore if isotopic chirality can induce unidirectional rotary motion in molecular motors operated through double-bond photoisomerizations. Using a high-quantum yield motor featuring a chemically asymmetric carbon atom as reference, it is found that isotopically chiral counterparts of this motor sustain such motion almost equally well. Overall, the study reveals a previously unexplored role for isotopic chirality in the design of rotary molecular motors
dc.description.abstract
B.D. acknowledges financial support from the Olle Engkvist
Foundation (Grants 184-568 and 204-0183) and the Swedish
Research Council (Grant 2019-03664), and grants of computing
time at the National Supercomputer Centre (NSC) in
Linköping
dc.format
application/pdf
dc.publisher
American Chemical Society (ACS)
dc.relation
info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.orglett.0c02436
dc.relation
info:eu-repo/semantics/altIdentifier/issn/1523-7060
dc.relation
info:eu-repo/semantics/altIdentifier/eissn/1523-7052
dc.rights
Reconeixement 4.0 Internacional
dc.rights
http://creativecommons.org/licenses/by/4.0
dc.rights
info:eu-repo/semantics/openAccess
dc.source
Organic Letters, 2020, vol. 22, núm. 18, p. 7113-7117
dc.source
Articles publicats (D-Q)
dc.source
Wang,Jun Oruganti, Baswanth Durbeej, Bo 2020 Unidirectional Rotary Motion in Isotopically Chiral Molecular Motors: A Computational Analysis Organic Letters
dc.subject
Química quàntica
dc.subject
Orbitals moleculars
dc.subject
Dinàmica molecular
dc.subject
Rotació molecular
dc.subject
Quantum chemistry
dc.subject
Molecular orbitals
dc.subject
Molecular dynamics
dc.subject
Molecular rotation
dc.title
Unidirectional Rotary Motion in Isotopically Chiral Molecular Motors: A Computational Analysis
dc.type
info:eu-repo/semantics/article
dc.type
info:eu-repo/semantics/publishedVersion
