Zobrazeno 1 - 10
of 180
pro vyhledávání: '"David Quiñonero"'
Autor:
David Quiñonero, Antonio Frontera
Publikováno v:
Sci, Vol 4, Iss 3, p 32 (2022)
We report high-level ab initio calculations (CCSD(T)(full)/CBS//SCS-RI-MP2(full)/aug-cc-pwCVTZ) that demonstrate the importance of cooperativity effects when Anion–π and CH/π interactions are simultaneously established with benzene as the π-syst
Externí odkaz:
https://doaj.org/article/8940c7669f4f46adade21aed210003bc
Autor:
David Quiñonero
Publikováno v:
Molecules, Vol 20, Iss 7, Pp 11632-11659 (2015)
Pyrylium salts are a very important class of organic molecules containing a trivalent oxygen atom in a six-membered aromatic ring. In this manuscript, we report a theoretical study of pyrylium salts and their thio-, seleno- and telluro- analogues by
Externí odkaz:
https://doaj.org/article/561810aa073e4df7b83581531486d95d
Publikováno v:
International Journal of Molecular Sciences, Vol 16, Iss 4, Pp 8934-8948 (2015)
In this manuscript we consider from a theoretical point of view the recently reported experimental quantification of anion–π interactions (the attractive force between electron deficient aromatic rings and anions) in solution using aryl extended c
Externí odkaz:
https://doaj.org/article/61059b83e0ae4afc828e7e87fd647b82
Autor:
David Quiñonero, Antonio Frontera
Publikováno v:
Inorganics, Vol 7, Iss 1, p 9 (2019)
We have theoretically studied the formation of hydrogen-bonded (HB) and halogen-bonded (XB) complexes of halogen oxoacids (HXOn) with Lewis bases (NH3 and Cl−) at the CCSD(T)/CBS//RIMP2/aug-cc-pVTZ level of theory. Minima structures have been found
Externí odkaz:
https://doaj.org/article/ab48aa14d6fb4b538eef5d7ece05c651
Publikováno v:
Molecules, Vol 23, Iss 1, p 18 (2017)
In this manuscript, we combined ab initio calculations (RI-MP2/def2-TZVPD level of theory) and a search in the CSD (Cambridge Structural Database) to analyze the influence of aromatic substitution in charge-assisted multivalent halogen bonding comple
Externí odkaz:
https://doaj.org/article/2bfdd11fd3d749098f8ceb8805f74420
Autor:
Adrian Saura-Sanmartin, Tomas Nicolas-Garcia, Aurelia Pastor, David Quiñonero, Mateo Alajarin, Alberto Martinez-Cuezva, Jose Berna
Publikováno v:
Chemical Science. 14:4143-4151
The self-association of a ditopic [2]rotaxane with two macrocycles mainly leads to a [4]pseudorotaxane which can be reversibly disassembled by adding competitive binders, varying the solvent polarity and changing a binding site affinity.
Publikováno v:
EDULEARN Proceedings.
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
A theoretical study of metastable dianions and dications has been carried out at the CCSD(T)//MP2 level. MX and LX (M=Li and Na, L=Be and Mg, X=F and Cl) have been considered as dianions, MX (M=Li and Na, X=F and Cl), YH and ZH (Y=F and Cl and Z=O, S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f29c55c408880fe663c1028f326b189a
http://hdl.handle.net/10261/217887
http://hdl.handle.net/10261/217887
Autor:
David Quiñonero, María Susana Gutiérrez, Antonio Frontera, María de las Nieves Piña, Jeroni Morey, Paulina Rodríguez
Publikováno v:
Chemistry - A European Journal. 24:12820-12826
The ability of Fe3 O4 magnetic nanoparticles decorated with perylene bisimides to adsorb aromatic volatile organic compounds (VOCs) is reported. We have used DFT-D3 calculations to anticipate the strong ability of the electron-poor perylene bisimide
Autor:
David Quiñonero, Alberto J. León, Mario Panagos, Jeroni Morey, Antonio Frontera, María Susana Gutiérrez, María de las Nieves Piña, Paulino Duel
Publikováno v:
RSC advances. 9(42)
It has been recently evidenced that hybrid magnetic nanomaterials based on perylene diimide (PDI) dopamine and iron oxide nanoparticles are useful for the adsorption and determination of volatile organic compounds (VOCs). However, NDI compounds are e