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Campo DC | Valor | Lengua/Idioma |
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dc.contributor.author | Alkorta, Ibon | - |
dc.contributor.author | Elguero, José | - |
dc.contributor.author | Yañez, Manuel | - |
dc.contributor.author | Mó, Otilia | - |
dc.contributor.author | Montero-Campillo, M. Merced | - |
dc.date.accessioned | 2020-03-05T09:00:55Z | - |
dc.date.available | 2020-03-05T09:00:55Z | - |
dc.date.issued | 2019 | - |
dc.identifier | doi: 10.3390/molecules24234399 | - |
dc.identifier | issn: 1420-3049 | - |
dc.identifier.citation | Molecules 24 (2019) | - |
dc.identifier.uri | http://hdl.handle.net/10261/202804 | - |
dc.description.abstract | Relativistic effects are found to be important for the estimation of NMR parameters in halogen-bonded complexes, mainly when they involve the heavier elements, iodine and astatine. A detailed study of 60 binary complexes formed between dihalogen molecules (XY with X, Y = F, Cl, Br, I and At) and four Lewis bases (NH, HO, PH and SH) was carried out at the MP2/aug-cc-pVTZ/aug-cc-pVTZ-PP computational level to show the extent of these effects. The NMR parameters (shielding and nuclear quadrupolar coupling constants) were computed using the relativistic Hamiltonian ZORA and compared to the values obtained with a non-relativistic Hamiltonian. The results show a mixture of the importance of the relativistic corrections as both the size of the halogen atom and the proximity of this atom to the basic site of the Lewis base increase. | - |
dc.description.sponsorship | Financial support from the Ministerio de Ciencia, Innovación y Universidades (projects PGC2018-094644-B-C21, PGC2018-094644-B-C22 and CTQ2016-76061-P) and Comunidad de Madrid (P2018/EMT-4329 AIRTEC-CM). The authors want to thank the CTI (CSIC) for the computational resources. | - |
dc.language | eng | - |
dc.publisher | Molecular Diversity Preservation International | - |
dc.relation | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-094644-B-C21 | - |
dc.relation | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-094644-B-C22 | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2016-76061-P | - |
dc.relation.isversionof | Publisher's version | - |
dc.rights | openAccess | - |
dc.subject | Halogen bonding | - |
dc.subject | Astatine | - |
dc.subject | Relativistic efects | - |
dc.subject | NMR | - |
dc.subject | Absolute shieldings | - |
dc.subject | Nuclear quadrupolar coupling constants | - |
dc.title | Relativistic effects on NMR parameters of halogen-bonded complexes | - |
dc.type | artículo | - |
dc.identifier.doi | 10.3390/molecules24234399 | - |
dc.relation.publisherversion | http://dx.doi.org/10.3390/molecules24234399 | - |
dc.date.updated | 2020-03-05T09:00:55Z | - |
dc.contributor.funder | Ministerio de Ciencia, Innovación y Universidades (España) | - |
dc.contributor.funder | Comunidad de Madrid | - |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/100012818 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.identifier.pmid | 31810199 | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.grantfulltext | open | - |
item.fulltext | With Fulltext | - |
item.openairetype | artículo | - |
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