2026-04-17T11:47:55Zhttps://recercat.cat/oai/requestoai:recercat.cat:10256/190722024-06-18T13:56:04Zcom_2072_452955com_2072_2054col_2072_453073
Unidirectional Rotary Motion in Isotopically Chiral Molecular Motors: A Computational Analysis
Wang,Jun
Oruganti, Baswanth
Durbeej, Bo
Química quàntica
Orbitals moleculars
Dinàmica molecular
Rotació molecular
Quantum chemistry
Molecular orbitals
Molecular dynamics
Molecular rotation
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
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
2020-08-21
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
peer-reviewed
http://hdl.handle.net/10256/19072
http://hdl.handle.net/10256/19072
eng
info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.orglett.0c02436
info:eu-repo/semantics/altIdentifier/issn/1523-7060
info:eu-repo/semantics/altIdentifier/eissn/1523-7052
Reconeixement 4.0 Internacional
http://creativecommons.org/licenses/by/4.0
info:eu-repo/semantics/openAccess
application/pdf
American Chemical Society (ACS)
Organic Letters, 2020, vol. 22, núm. 18, p. 7113-7117
Articles publicats (D-Q)
Wang,Jun Oruganti, Baswanth Durbeej, Bo 2020 Unidirectional Rotary Motion in Isotopically Chiral Molecular Motors: A Computational Analysis Organic Letters