Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/48820
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dc.creatorSantos, Lucas de Azevedo-
dc.creatorVan der Lubbe, Stephanie C. C.-
dc.creatorHamlin, Trevor A.-
dc.creatorRamalho, Teodorico C.-
dc.creatorBickelhaupt, F. Matthias-
dc.date.accessioned2022-01-13T01:49:00Z-
dc.date.available2022-01-13T01:49:00Z-
dc.date.issued2021-02-17-
dc.identifier.citationSANTOS, L. de A. et al. A quantitative molecular orbital perspective of the chalcogen bond. ChemistryOpen, [S.l.], v. 10, n. 4, p. 389-390, Apr. 2021. DOI: 10.1002/open.202100066.pt_BR
dc.identifier.urihttps://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/open.202100066pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/48820-
dc.description.abstractWe have quantum chemically analyzed the structure and stability of archetypal chalcogen-bonded model complexes D2Ch⋅⋅⋅A− (Ch = O, S, Se, Te; D, A = F, Cl, Br) using relativistic density functional theory at ZORA-M06/QZ4P. Our purpose is twofold: (i) to compute accurate trends in chalcogen-bond strength based on a set of consistent data; and (ii) to rationalize these trends in terms of detailed analyses of the bonding mechanism based on quantitative Kohn-Sham molecular orbital (KS-MO) theory in combination with a canonical energy decomposition analysis (EDA). At odds with the commonly accepted view of chalcogen bonding as a predominantly electrostatic phenomenon, we find that chalcogen bonds, just as hydrogen and halogen bonds, have a significant covalent character stemming from strong HOMO−LUMO interactions. Besides providing significantly to the bond strength, these orbital interactions are also manifested by the structural distortions they induce as well as the associated charge transfer from A− to D2Ch.pt_BR
dc.languageen_USpt_BR
dc.publisherWileypt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceChemistryOpenpt_BR
dc.subjectActivation strain modelpt_BR
dc.subjectChalcogen bondingpt_BR
dc.subjectDensity functional calculationspt_BR
dc.subjectEnergy decomposition analysispt_BR
dc.subjectNoncovalent interactionspt_BR
dc.titleA quantitative molecular orbital perspective of the chalcogen bondpt_BR
dc.typeArtigopt_BR
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