Zobrazeno 1 - 10
of 171
pro vyhledávání: '"Pere M. Deyà"'
Publikováno v:
Chemistry – An Asian Journal. 8:2708-2713
Sulfide:quinone oxidoreductase (SQR) is a flavin-dependent enzyme that plays a physiological role in two important processes. First, it is responsible for sulfide detoxification by oxidizing sulfide ions (S(2-) and HS(-)) to elementary sulfur and the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e37d8ca3d01cc0a7188be7f1dc29d8cd
https://doi.org/10.1002/asia.201300786
https://doi.org/10.1002/asia.201300786
Publikováno v:
Chemical Physics Letters. 567:60-65
In this Letter we demonstrate that the quadrupole moment (Qzz) of aromatic compounds shows a strong correlation with the MEP value computed along the main symmetry axis perpendicular to the ring plane. The Qzz value correlates well with both the LUMO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fde76970e0ffc81ac44b2230086bf718
https://doi.org/10.1016/j.cplett.2013.02.064
https://doi.org/10.1016/j.cplett.2013.02.064
Publikováno v:
CrystEngComm. 15:3137-3144
In this manuscript we analyze the Cambridge Structural Database (CSD) to compare the relative importance of halogen, chalcogen and pnicogen bonding. The three interactions can be explained in terms of electrostatic effects, considering the halogen, c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::22d15383db1f237d4c455d8f498fb111
https://doi.org/10.1039/c2ce26741a
https://doi.org/10.1039/c2ce26741a
Publikováno v:
Computational and Theoretical Chemistry. 998:20-25
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 α-hydroxytropolone and ma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c38286ed488f4e0486037dd751c14801
https://doi.org/10.1016/j.comptc.2012.05.011
https://doi.org/10.1016/j.comptc.2012.05.011
Publikováno v:
Computational and Theoretical Chemistry. 998:51-56
This article analyzes the interplay between cation–π or anion–π interactions and Ar/π Van der Waals interactions. Interesting cooperativity effects are observed when cation–π/anion–π and Ar/π Van der Waals interactions coexist in the sa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::40ad5cc3e7675b344cff8da4d6332721
https://doi.org/10.1016/j.comptc.2012.05.042
https://doi.org/10.1016/j.comptc.2012.05.042
Publikováno v:
The Journal of Physical Chemistry C. 116:21083-21092
The adsorption of CO2 by zigzag and armchair single-walled carbon nanotubes (SWNTs) of different diameters (4.70–10.85 A) has been studied using DFT with empirical dispersion correction (B97-D/SVP)...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1fed7383cc681aa1e6409719865f6485
https://doi.org/10.1021/jp306586f
https://doi.org/10.1021/jp306586f
Autor:
Juan J. Fiol, Pablo Cañellas, Antonio Frontera, Pere M. Deyà, Elies Molins, Kika Sánchez, Ignasi Mata, Antonio Bauzá, María M. Cánaves, María I. Cabra, Marta Torres, Angel García-Raso
Publikováno v:
European Journal of Inorganic Chemistry. 2012:3995-4003
The synthesis and crystal-structure determination of three zinc(II) complexes with 2-(1H-imidazol-1-yl)pyrimidine(imipyr) and 2-(1H-pyrazol-1-yl)pyrimidine (pyrapyr) ligands are reported. Complexes [Zn(imipyr)2Cl2] (1) and[Zn(pyrapyr)2Cl2] (2) are mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0ac12edab25f65ab6b9ca648cc118884
https://doi.org/10.1002/ejic.201200379
https://doi.org/10.1002/ejic.201200379
Autor:
Ignasi Mata, Elies Molins, Carolina Estarellas, Pere M. Deyà, Marta Torres, Angel García-Raso, Juan J. Fiol, Pablo Cañellas, Francisca M. Albertí, Antonio Frontera
Publikováno v:
Tetrahedron. 68:2374-2382
In this manuscript we report the synthesis and X-ray characterization of neutral 2-(1H-imidazol-1-yl)-pyrimidine (1), 2-(1H-pyrazol-1-yl)-pyrimidine (2) and 1-(2-pyrimidinyl)-1H-benzimidazole (3). We have also obtained crystals of the corresponding h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1a3d6776ecec7575b80af81898ed91fe
https://doi.org/10.1016/j.tet.2012.01.023
https://doi.org/10.1016/j.tet.2012.01.023
Publikováno v:
Chemical Physics Letters. 530:145-150
Complexes of anions with several six-membered inorganic rings with more or less aromatic character have been optimized at the RI-MP2/aug-cc-pVDZ level of theory. The rings studied are hexazine (N6), boroxine (B3O3H3), borazine (B3N3H6), 1,3,5,2,4,6-t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::19243963b7585ec1179695ee9b8f8f00
https://doi.org/10.1016/j.cplett.2012.01.079
https://doi.org/10.1016/j.cplett.2012.01.079
Publikováno v:
Anion Coordination Chemistry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5a35921f6c981742a790e545d3daa7b7
https://doi.org/10.1002/9783527639502.ch6
https://doi.org/10.1002/9783527639502.ch6