Is NMR the tool to characterize the structure of C<sub>20</sub> isomers?

Simple item page
dc.contributor.authorRomero, A.H.
dc.contributor.authorSebastiani, D.
dc.contributor.authorRamírez, R.
dc.contributor.authorKiwi, M.
dc.date.accessioned2025-01-21T01:10:13Z
dc.date.available2025-01-21T01:10:13Z
dc.date.issued2002
dc.description.abstractWe investigate the feasibility of using nuclear magnetic resonance (NMR) chemical shift calculations as a tool to provide structural information for C-20 fullerene type molecules. NMR chemical shifts are extremely sensitive to the local chemical environment of an atom, reflecting unambiguously its bond lengths and angles as well as its hybridization. Thus, they can distinguish between the different isomers that are candidates for the ground state of this molecule. We calculate the NMR shifts for several C-20 isomers and show that NMR constitutes a potential tool to discriminate and identify experimentally a particular C-20 molecular conformation, and also the level of theory which best describes the experimental structure. (C) 2002 Elsevier Science B.V. All rights reserved.
dc.fuente.origenWOS
dc.identifier.eissn1873-4448
dc.identifier.issn0009-2614
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/96663
dc.identifier.wosidWOS:000179253000021
dc.issue.numero1-2
dc.language.isoen
dc.pagina.final140
dc.pagina.inicio134
dc.revistaChemical physics letters
dc.rightsacceso restringido
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleIs NMR the tool to characterize the structure of C<sub>20</sub> isomers?
dc.typeartículo
dc.volumen366
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
Files
Collections
Artículos de revistas