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David Quiñonero

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TOP 3
Antonio Bauzá; Pere M Deyà; David Quiñonero; Antonio Frontera
Is the use of diffuse functions essential for the properly description of noncovalent interactions involving anions?
Carolina Estarellas; Pere M Deyà; David Quiñonero; Antonio Frontera
Anion-π interactions involving [MX(n)](m-) anions: a comprehensive theoretical study.
Antonio Bauzá; Pere M Deyà; David Quiñonero; Antonio Frontera
Pnicogen-π complexes: theoretical study and biological implications.

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All Publications

2013: Antonio Bauzá; Pere M Deyà; David Quiñonero; Antonio Frontera
Is the use of diffuse functions essential for the properly description of noncovalent interactions involving anions?
The journal of physical chemistry. A 2013;117(12):2651-5.
2013: Carolina Estarellas; Pere M Deyà; David Quiñonero; Antonio Frontera
Anion-π interactions involving [MX(n)](m-) anions: a comprehensive theoretical study.
Chemphyschem : a European journal of chemical physics and physical chemistry 2013;14(1):145-54.
2012: Antonio Bauzá; Pere M Deyà; David Quiñonero; Antonio Frontera
Pnicogen-π complexes: theoretical study and biological implications.
Physical chemistry chemical physics : PCCP 2012;14(40):14061-6.
2012: María García-Valverde; Ignacio Alfonso; David Quiñonero; Roberto Quesada
Conformational analysis of a model synthetic prodiginine.
The Journal of organic chemistry 2012;77(15):6538-44.
2011: Borja Díaz de Greñu; Margarita Espona; Paulina Iglesias Hernández; Mark E Light; Ricardo Pérez-Tomás; David Quiñonero; Tomás Torroba; Roberto Quesada
Synthetic prodiginine obatoclax (GX15-070) and related analogues: anion binding, transmembrane transport, and cytotoxicity properties.
Chemistry (Weinheim an der Bergstrasse, Germany) 2011;17(50):14074-83.
2011: Antonio Bauzá; Antonio Frontera; David Quiñonero; Pere M Deyà
Substituent effects in halogen bonding complexes between aromatic donors and acceptors: a comprehensive ab initio study.
Physical chemistry chemical physics : PCCP 2011;13(45):20371-9.
2011: Carolina Estarellas; Antonio Frontera; David Quiñonero; Pere M Deyà
Theoretical study on cooperativity effects between anion-π and halogen-bonding interactions.
Chemphyschem : a European journal of chemical physics and physical chemistry 2011;12(15):2742-50.
2011: Pulak Chandra Mandal; David Quiñonero; Maharudra Chakraborty; Suranjana Das; Carolina Estarellas; Antonio Frontera; Subrata Mukhopadhyay
Kinetics and mechanism of the oxidation of hydroxylamine by a {Mn3O4}4+ core in aqueous acidic media.
Dalton transactions (Cambridge, England : 2003) 2011;40(37):9571-9.
2011: Carolina Estarellas; Antonio Frontera; David Quiñonero; Pere M Deyà
Radical cation (C˙(+)-π) and radical anion (A˙(-)-π) interactions with aromatic rings: energetic, orbitalic and spin density considerations.
Physical chemistry chemical physics : PCCP 2011;13(37):16698-705.
2011: Carolina Estarellas; Antonio Frontera; David Quiñonero; Pere M Deyà
Anion-π interactions in flavoproteins.
Chemistry, an Asian journal 2011;6(9):2316-8.
2011: Carolina Estarellas; Antonio Frontera; David Quiñonero; Pere M Deyà
Unexpected nonadditivity effects in anion-π complexes.
The journal of physical chemistry. A 2011;115(26):7849-57.
2011: Carolina Estarellas; Antonio Bauzá; Antonio Frontera; David Quiñonero; Pere M Deyà
On the directionality of anion-π interactions.
Physical chemistry chemical physics : PCCP 2011;13(13):5696-702.
2011: Evgen V Govor; Andrey B Lysenko; David Quiñonero; Eduard B Rusanov; Alexander N Chernega; Jens Moellmer; Reiner Staudt; Harald Krautscheid; Antonio Frontera; Konstantin V Domasevitch
Self-assembly hexanuclear metallacontainer hosting halogenated guest species and sustaining structure of 3D coordination framework.
Chemical communications (Cambridge, England) 2011;47(6):1764-6.
2011: Xavier Lucas; David Quiñonero; Antonio Frontera; Pere M Deyà
The role of the ethynyl substituent on the π-π stacking affinity of benzene: a theoretical study.
Chemphyschem : a European journal of chemical physics and physical chemistry 2011;12(2):283-8.
2011: Carolina Estarellas; Antonio Frontera; David Quiñonero; Pere M Deyà
Relevant anion-π interactions in biological systems: the case of urate oxidase.
Angewandte Chemie (International ed. in English) 2011;50(2):415-8.
2010: M Isabel Ortiz; M Laura Soriano; M Pilar Carranza; Félix A Jalón; Jonathan W Steed; Kurt Mereiter; Ana M Rodríguez; David Quiñonero; Pere M Deyà; Blanca R Manzano
New [2 × 2] copper(i) grids as anion receptors. Effect of ligand functionalization on the ability to host counteranions by hydrogen bonds.
Inorganic chemistry 2010;49(19):8828-47.
2010: Xavier Lucas; Antonio Frontera; David Quiñonero; Pere M Deyà
Substituent effects in ion-pi interactions: fine-tuning via the ethynyl group.
The journal of physical chemistry. A 2010;114(4):1926-30.
2010: David Quiñonero; Pere M Deyà; M Pilar Carranza; Ana M Rodríguez; Félix A Jalón; Blanca R Manzano
Experimental and computational study of the interplay between C-H/pi and anion-pi interactions.
Dalton transactions (Cambridge, England : 2003) 2010;39(3):794-806.
2010: David Quiñonero; Alexey L Kaledin; Aleksey E Kuznetsov; Yurii Geletii; Claire Besson; Craig L Hill; Djamaladdin G Musaev
Computational studies of the geometry and electronic structure of an all-inorganic and homogeneous tetra-Ru-polyoxotungstate catalyst for water oxidation and its four subsequent one-electron oxidized forms.
The journal of physical chemistry. A 2010;114(1):535-42.
2009: Yurii Geletii; Claire Besson; Yu Hou; Qiushi Yin; Djamaladdin G Musaev; David Quiñonero; Rui Cao; Kenneth I Hardcastle; Anna Proust; Paul Kögerler; Craig L Hill
Structural, physicochemical, and reactivity properties of an all-inorganic, highly active tetraruthenium homogeneous catalyst for water oxidation.
Journal of the American Chemical Society 2009;131(47):17360-70.
2009: Xavier Lucas; David Quiñonero; Antonio Frontera; Pere M Deyà
Counterintuitive substituent effect of the ethynyl group in ion-pi interactions.
The journal of physical chemistry. A 2009;113(38):10367-75.
2009: Xavier Lucas; Carolina Estarellas; Daniel Escudero; Antonio Frontera; David Quiñonero; Pere M Deyà
Very long-range effects: cooperativity between anion-pi and hydrogen-bonding interactions.
Chemphyschem : a European journal of chemical physics and physical chemistry 2009;10(13):2256-64.
2009: Carolina Estarellas; M Carmen Rotger; Magdalena Capó; David Quiñonero; Antonio Frontera; Antoni Costa; Pere M Deyà
Anion-pi interactions in four-membered rings.
Organic letters 2009;11(9):1987-90.
2009: Carolina Estarellas; Antonio Frontera; David Quiñonero; Ibon Alkorta; Pere M Deyà; Jose Elguero
Energetic vs synergetic stability: a theoretical study.
The journal of physical chemistry. A 2009;113(13):3266-73.
2009: Daniel Escudero; Antonio Frontera; David Quiñonero; Pere M Deyà
Interplay between anion-pi and hydrogen bonding interactions.
Journal of computational chemistry 2009;30(1):75-82.
2008: Leoní A Barrios; Guillem Aromí; Antonio Frontera; David Quiñonero; Pere M Deyà; Patrick Gamez; Olivier Roubeau; Elizabeth J Shotton; Simon J Teat
Coordination complexes exhibiting anion...pi interactions: synthesis, structure, and theoretical studies.
Inorganic chemistry 2008;47(13):5873-81.
2008: Daniel Escudero; Antonio Frontera; David Quiñonero; Pere M Deyà
Interplay between edge-to-face aromatic and hydrogen-bonding interactions.
The journal of physical chemistry. A 2008;112(26):6017-22.
2008: David Quiñonero; Antonio Frontera; Pere M Deyà
High-level Ab initio study of anion-pi interactions in pyridine and pyrazine rings coordinated to Ag(I).
Chemphyschem : a European journal of chemical physics and physical chemistry 2008;9(3):397-9.
2008: Carolina Estarellas; David Quiñonero; Antonio Frontera; Pablo Ballester; Jeroni Morey; Antonio Costa; Pere M Deyà
MP2 study of the dual sigma/pi-anion-binding affinity of fluorinated phthallic acid anhydrides.
The journal of physical chemistry. A 2008;112(7):1622-6.
2007: Angel Garcia-Raso; Francisca M Albertí; Juan J Fiol; Andres Tasada; Miquel Barceló-Oliver; Elies Molins; Daniel Escudero; Antonio Frontera; David Quiñonero; Pere M Deyà
Anion-pi interactions in bisadenine derivatives: a combined crystallographic and theoretical study.
Inorganic chemistry 2007;46(25):10724-35.
2007: David Quiñonero; Antonio Frontera; Daniel Escudero; Pablo Ballester; Antonio Costa; Pere M Deyà
A theoretical study of anion-pi interactions in seven-membered rings.
Chemphyschem : a European journal of chemical physics and physical chemistry 2007;8(8):1182-7.
2007: Ibon Alkorta; David Quiñonero; Carolina Garau; Antonio Frontera; José Elguero; Pere M Deyà
Dual cation and anion acceptor molecules. The case of the (eta6-C6H6)(eta6C6F6)Cr0 complex.
The journal of physical chemistry. A 2007;111(16):3137-42.
2006: David Quiñonero; Antonio Frontera; Carolina Garau; Pablo Ballester; Antoni Costa; Pere M Deyà
Interplay between cation-pi, anion-pi and pi-pi interactions.
Chemphyschem : a European journal of chemical physics and physical chemistry 2006;7(12):2487-91.
2006: Antonio Frontera; Jeroni Morey; Antonia Oliver; M Neus Piña; David Quiñonero; Antoni Costa; Pablo Ballester; Pere M Deyà; Eric V Anslyn
Rational design, synthesis, and application of a new receptor for the molecular recognition of tricarboxylate salts in aqueous media.
The Journal of organic chemistry 2006;71(19):7185-95.
2006: Antonio Frontera; David Quiñonero; Carolina Garau; Antoni Costa; Pablo Ballester; Pere M Deyà
MP2 study of cation-(pi)n-pi interactions (n = 1-4).
The journal of physical chemistry. A 2006;110(30):9307-9.
2006: Antonio Frontera; David Quiñonero; Carolina Garau; Antoni Costa; Pablo Ballester; Pere M Deyà
Ab initio study of [n.n]paracyclophane (n = 2, 3) complexes with cations: unprecedented through-space substituent effects.
The journal of physical chemistry. A 2006;110(15):5144-8.
2006: David Quiñonero; Yan Wang; Keiji Morokuma; Lyuba A Khavrutskii; Bogdan Botar; Yurii Geletii; Craig L Hill; Djamaladdin G Musaev
The role of the central atom in structure and reactivity of polyoxometalates with adjacent d-electron metal sites. computational and experimental studies of gamma-[(Xn+O4)RuIII2(OH)2(MFM)10O32](8-n)-) for MFM = Mo and W, and X = AlIII, SiIV, PV, and SVI.
The journal of physical chemistry. B 2006;110(1):170-3.
2005: Antonio Frontera; Franciszek Saczewski; Maria Gdaniec; Ewa Dziemidowicz-Borys; Aleksandra Kurland; Pere M Deyà; David Quiñonero; Carolina Garau
Anion-pi interactions in cyanuric acids: a combined crystallographic and computational study.
Chemistry (Weinheim an der Bergstrasse, Germany) 2005;11(22):6560-7.
2005: Carolina Garau; David Quiñonero; Antonio Frontera; Pablo Ballester; Antoni Costa; Pere M Deyà
Approximate additivity of anion-pi interactions: an ab initio study on anion-pi, anion-pi(2) and anion-pi(3) complexes.
The journal of physical chemistry. A 2005;109(41):9341-5.
2005: David Quiñonero; Carolina Garau; Antonio Frontera; Pablo Ballester; Antoni Costa; Pere M Deyà
Structure and binding energy of anion-pi and cation-pi complexes: a comparison of MP2, RI-MP2, DFT, and DF-DFT methods.
The journal of physical chemistry. A 2005;109(20):4632-7.
2005: David Quiñonero; Keiji Morokuma; Djamaladdin G Musaev; Rubén Mas-Ballesté; Lawrence Que
Metal-peroxo versus metal-oxo oxidants in non-heme iron-catalyzed olefin oxidations: computational and experimental studies on the effect of water.
Journal of the American Chemical Society 2005;127(18):6548-9.
2005: Antonio Frontera; Maria Orell; Carolina Garau; David Quiñonero; Elies Molins; Ignasi Mata; Jeroni Morey
Preparation, solid-state characterization, and computational study of a crown ether attached to a squaramide.
Organic letters 2005;7(8):1437-40.
2003: Carolina Garau; Antonio Frontera; David Quiñonero; Pablo Ballester; Antoni Costa; Pere M Deyà
A topological analysis of the electron density in anion-pi interactions.
Chemphyschem : a European journal of chemical physics and physical chemistry 2003;4(12):1344-8.
2003: David Quiñonero; Djamaladdin G Musaev; Keiji Morokuma
Theoretical studies of the complex [(BPMEN)Fe(II)(NCCH3)2](2+), precursor of non-heme iron catalysts for olefin epoxidation and cis-dihydroxylation.
Inorganic chemistry 2003;42(25):8449-55.
2003: Carolina Garau; David Quiñonero; Antonio Frontera; Pablo Ballester; Antoni Costa; Pere M Deyà
Dual binding mode of s-triazine to anions and cations.
Organic letters 2003;5(13):2227-9.
2003: Antonio Frontera; Carolina Garau; David Quiñonero; Pablo Ballester; Antoni Costa; Pere M Deyà
Weak C-H/pi interaction participates in the diastereoselectivity of a host-guest complex in the presence of six strong hydrogen bonds.
Organic letters 2003;5(7):1135-8.
2002: David Quiñonero; Carolina Garau; Carmen Rotger; Antonio Frontera; Pablo Ballester; Antonio Costa; Pere M Deyà
Anion-pi Interactions: do they exist?
Angewandte Chemie (International ed. in English) 2002;41(18):3389-92.
2002: Rosa M Gomila; David Quiñonero; Carmen Rotger; Carolina Garau; Antonio Frontera; Pablo Ballester; Antonio Costa; Pere M Deyà
Predicting experimental complexation-induced changes in (1)H NMR chemical shift for complexes between zinc-porphyrins and amines using the ab initio/GIAO-HF methodology.
Organic letters 2002;4(3):399-401.
2002: David Quiñonero; Carolina Garau; Antonio Frontera; Pablo Ballester; Antonio Costa; Pere M Deyà
Quantification of aromaticity in oxocarbons: the problem of the fictitious "nonaromatic" reference system.
Chemistry (Weinheim an der Bergstrasse, Germany) 2002;8(2):433-8.