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Campo DC | Valor | Idioma |
---|---|---|
dc.creator | Santos, Lucas de Azevedo | - |
dc.creator | Van der Lubbe, Stephanie C. C. | - |
dc.creator | Hamlin, Trevor A. | - |
dc.creator | Ramalho, Teodorico C. | - |
dc.creator | Bickelhaupt, F. Matthias | - |
dc.date.accessioned | 2022-01-13T01:49:00Z | - |
dc.date.available | 2022-01-13T01:49:00Z | - |
dc.date.issued | 2021-02-17 | - |
dc.identifier.citation | SANTOS, 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.uri | https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/open.202100066 | pt_BR |
dc.identifier.uri | http://repositorio.ufla.br/jspui/handle/1/48820 | - |
dc.description.abstract | We 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.language | en_US | pt_BR |
dc.publisher | Wiley | pt_BR |
dc.rights | restrictAccess | pt_BR |
dc.source | ChemistryOpen | pt_BR |
dc.subject | Activation strain model | pt_BR |
dc.subject | Chalcogen bonding | pt_BR |
dc.subject | Density functional calculations | pt_BR |
dc.subject | Energy decomposition analysis | pt_BR |
dc.subject | Noncovalent interactions | pt_BR |
dc.title | A quantitative molecular orbital perspective of the chalcogen bond | pt_BR |
dc.type | Artigo | pt_BR |
Aparece nas coleções: | DQI - Artigos publicados em periódicos |
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