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Article: Quantum chemical prediction of the 13C NMR shifts in alkyl and chlorocorannulenes: Correction of chlorine effects
Title | Quantum chemical prediction of the <sup>13</sup>C NMR shifts in alkyl and chlorocorannulenes: Correction of chlorine effects |
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Authors | |
Keywords | 13 C NMR Chlorine Corannulene Density functional theory |
Issue Date | 2008 |
Citation | Theoretical Chemistry Accounts, 2008, v. 120, n. 1-3, p. 95-106 How to Cite? |
Abstract | Prediction of the 13C NMR shifts of sym-pentachlorocorannulene and decachlorocorannulene provided impetus for the development of a correction scheme based on a regression of experimental and quantum chemical data. A training set of 15 compounds (18 carbon signals) comprising carbons atoms bearing 1-4 chlorine atoms leads to an estimated error per chlorine atom of about 10-12 ppm. Specifically, linear regression of the data obtained at B3LYP/cc-pVDZ leads to y = -3.77 + 13.11x, with R = 0.982. Ultimately, experiment and theory converge for sym-pentachlorocorannulene and decachlorocorannulene, the former by correction of the theory, the latter by collecting the proper experimental data. © 2007 Springer-Verlag. |
Persistent Identifier | http://hdl.handle.net/10722/341101 |
ISSN | 2023 Impact Factor: 1.6 2023 SCImago Journal Rankings: 0.345 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Baldridge, Kim K. | - |
dc.contributor.author | Siegel, Jay S. | - |
dc.date.accessioned | 2024-03-13T08:40:09Z | - |
dc.date.available | 2024-03-13T08:40:09Z | - |
dc.date.issued | 2008 | - |
dc.identifier.citation | Theoretical Chemistry Accounts, 2008, v. 120, n. 1-3, p. 95-106 | - |
dc.identifier.issn | 1432-881X | - |
dc.identifier.uri | http://hdl.handle.net/10722/341101 | - |
dc.description.abstract | Prediction of the 13C NMR shifts of sym-pentachlorocorannulene and decachlorocorannulene provided impetus for the development of a correction scheme based on a regression of experimental and quantum chemical data. A training set of 15 compounds (18 carbon signals) comprising carbons atoms bearing 1-4 chlorine atoms leads to an estimated error per chlorine atom of about 10-12 ppm. Specifically, linear regression of the data obtained at B3LYP/cc-pVDZ leads to y = -3.77 + 13.11x, with R = 0.982. Ultimately, experiment and theory converge for sym-pentachlorocorannulene and decachlorocorannulene, the former by correction of the theory, the latter by collecting the proper experimental data. © 2007 Springer-Verlag. | - |
dc.language | eng | - |
dc.relation.ispartof | Theoretical Chemistry Accounts | - |
dc.subject | 13 C NMR | - |
dc.subject | Chlorine | - |
dc.subject | Corannulene | - |
dc.subject | Density functional theory | - |
dc.title | Quantum chemical prediction of the <sup>13</sup>C NMR shifts in alkyl and chlorocorannulenes: Correction of chlorine effects | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1007/s00214-007-0291-9 | - |
dc.identifier.scopus | eid_2-s2.0-43049112100 | - |
dc.identifier.volume | 120 | - |
dc.identifier.issue | 1-3 | - |
dc.identifier.spage | 95 | - |
dc.identifier.epage | 106 | - |
dc.identifier.isi | WOS:000256308800009 | - |