dc.contributor.author |
Bauzá Riera, Antonio
|
|
dc.contributor.author |
Quiñonero Santiago, David
|
|
dc.contributor.author |
Deyà Serra, Pere Maria
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|
dc.contributor.author |
Frontera Beccaria, Antonio
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|
dc.date.accessioned |
2018-10-08T11:19:37Z |
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dc.identifier.uri |
http://hdl.handle.net/11201/147989 |
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dc.description.abstract |
[eng] Complexes between several anions (or lone pair donor molecules) and fluorinated tropolones have been optimized at the RI-MP2/aug-cc-pVDZ level of theory. It has been recently demonstrated [J. Med. Chem. 54 (2011) 4462] that a-hydroxytropolone and manicol (5,7-dihydroxy-2-isopropenyl-9-methyl-1,2,3,4- tetrahydro-benzocyclohepten-6-one) are potent and specific inhibitors of the ribonuclease H activity of human immunodeficiency virus reverse transcriptase in vitro. In the active site a lone pair-p interaction between a nitrogen atom of His539 amino acid and the tropolone ring is established. In this study we demonstrate that both lone pair-p and anion-p complexes are energetically favorable in two tropolone derivatives. The interaction has been characterized by means of the Bader's theory of ''atoms-inmolecules''. |
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dc.format |
application/pdf |
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dc.relation.isformatof |
https://doi.org/10.1016/j.comptc.2012.05.011 |
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dc.relation.ispartof |
Computational And Theoretical Chemistry, 2012, vol. 998, p. 20-25 |
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dc.rights |
, 2012 |
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dc.subject.classification |
54 - Química |
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dc.subject.other |
54 - Chemistry. Crystallography. Mineralogy |
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dc.title |
Theoretical ab initio study of lone pair and anion-pi interactions in fluorinated tropolones |
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dc.type |
info:eu-repo/semantics/article |
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dc.date.updated |
2018-10-08T11:19:37Z |
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dc.date.embargoEndDate |
info:eu-repo/date/embargoEnd/2075-01-01 |
|
dc.embargo |
2075-01-01 |
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dc.rights.accessRights |
info:eu-repo/semantics/embargoedAccess |
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dc.identifier.doi |
https://doi.org/10.1016/j.comptc.2012.05.011 |
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