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http://hdl.handle.net/10261/125970
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dc.contributor.author | Trujillo, Cristina | - |
dc.contributor.author | Sánchez-Sánchez, Goar | - |
dc.contributor.author | Alkorta, Ibon | - |
dc.contributor.author | Elguero, José | - |
dc.date.issued | 2015 | - |
dc.identifier | doi: 10.1039/c5nj00600g | - |
dc.identifier | issn: 1369-9261 | - |
dc.identifier | e-issn: 1369-9261 | - |
dc.identifier.citation | New Journal of Chemistry 39: 6791-6802 (2015) | - |
dc.identifier.uri | http://hdl.handle.net/10261/125970 | - |
dc.description.abstract | A theoretical study of the XNO<inf>2</inf> homodimers (X = F, Cl, Br and I) has been carried out by means of the Møller-Plesset (MP2) methodology. Twenty-two different minimum structures have been found, involving pnictogen, chalcogen and halogen bonds. MP2 interaction energies range between -0.4 to -17.5 kJ mol<sup>-1</sup>. Atoms in molecules (AIM) and natural bond orbital (NBO) approaches have been used to analyse the nature of the interaction within both monomers, obtaining good correlations between Laplacian values and bond distances. NBO E(2) orbital interaction energies are found to be up to 39.0 kJ mol<sup>-1</sup>. Charge transfer between monomers is in agreement with those in AIM and NBO findings, showing the highest charge transferred in those asymmetric dimers which involve pure halogen bonds. Symmetry adapted perturbation theory (SAPT-DFT) results show that the interactions are driven by the dispersion term, followed by the electrostatic one. The induction term presents the lowest contribution with the exception of complexes 1 and 5 of the iodine derivative in which E<inf>i</inf><sup>(2)</sup> shows the maximum contribution to the total forces. | - |
dc.description.sponsorship | We gratefully acknowledge the support from the Ministerio de Economı´a y Competitividad (Project No. CTQ2012-35513- C02-02) and the Comunidad Auto´noma de Madrid (Project FOTOCARBON, ref S2013/MIT-2841). G.S.-S. wants to thank Human Frontier Science Program (Project Reference: LT001022/ 2013-C) for the support. A generous allocation of computing time at the TCHPC (TCD, Ireland), Irish Centre for High-End Computing (ICHEC), CTI(CSIC) and Centro de Computacio´n Cientı´fica of the Universidad Auto´noma de Madrid for the provision of computational facilities and support is acknowledged. Aoife Crowe is acknowledged for her careful reading and help. | - |
dc.publisher | Royal Society of Chemistry (UK) | - |
dc.rights | closedAccess | - |
dc.title | Halogen, chalcogen and pnictogen interactions in (XNO<inf>2</inf>)<inf>2</inf> homodimers (X = F, Cl, Br, I) | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1039/c5nj00600g | - |
dc.relation.publisherversion | http://dx.doi.org/10.1039/c5nj00600g | - |
dc.embargo.terms | 2016-07-30 | - |
dc.date.updated | 2015-11-26T10:28:39Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | - |
dc.contributor.funder | Comunidad de Madrid | - |
dc.contributor.funder | Human Frontier Science Program | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/100004412 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/100012818 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.grantfulltext | none | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | No Fulltext | - |
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