Search Results - "Bauzá, Antonio"

Direct conversion of white phosphorus to versatile phosphorus transfer reagents via oxidative onioation by Donath, Maximilian, Schwedtmann, Kai, Schneider, Tobias, Hennersdorf, Felix, Bauzá, Antonio, Frontera, Antonio, Weigand, Jan J.

“…The main feedstock for the value-added phosphorus chemicals used in industry and research is white phosphorus (P 4 ), from which the key intermediate for…”
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Experimental and Computational Study of Counterintuitive ClO4 –···ClO4 – Interactions and the Interplay between π+–π and Anion···π+ Interactions by Manna, Prankrishna, Seth, Saikat Kumar, Mitra, Monojit, Choudhury, Somnath Ray, Bauzá, Antonio, Frontera, Antonio, Mukhopadhyay, Subrata

“…The novel noncovalent interactions between the charged and neutral aromatic rings and with anions are utilized to design the solid-state assembly of triply…”
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Importance of R–CF3···O Tetrel Bonding Interactions in Biological Systems by García-LLinás, Xavier, Bauzá, Antonio, Seth, Saikat K, Frontera, Antonio

“…In this article, ab initio calculations have been combined with a search in the Protein Data Bank (PDB) to demonstrate the importance of σ-hole tetrel bonding…”
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RCH3···O Interactions in Biological Systems: Are They Trifurcated H-Bonds or Noncovalent Carbon Bonds? by Bauzá, Antonio, Frontera, Antonio

“…In this manuscript, we combine high-level ab initio calculations on some model systems (XCH3 σ-hole/H-bond donors) and a Protein Data Bank (PDB) survey to…”
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A New Family of Ni4 and Ni6 Aggregates from the Self-Assembly of [Ni2] Building Units: Role of Carboxylate and Carbonate Bridges by Pait, Moumita, Bauzá, Antonio, Frontera, Antonio, Colacio, Enrique, Ray, Debashis

“…Carboxylato (R = tBu and Et) and carbonato bridges have been utilized for nickel­(II)-based aggregates [Ni4(μ-H2L)2(μ3-OH)2(μ1,3-O2CBut)2]­(NO3)2·H2O·2DMF…”
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Regium−π Bonds Are Involved in Protein–Gold Binding by Piña, María de las Nieves, Frontera, Antonio, Bauzá, Antonio

“…The regium−π interaction is an attractive noncovalent force between group 11 elements (Cu, Ag, and Au) acting as Lewis acids and aromatic surfaces. Herein, we…”
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A Comprehensive Ab Initio Study of Halogenated A···U and G···C Base Pair Geometries and Energies by Gomila, Rosa M, Frontera, Antonio, Bauzá, Antonio

“…Unraveling the binding preferences involved in the formation of a supramolecular complex is key to properly understand molecular recognition and aggregation…”
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Use of Metalloligands [CuL] (H2L = Salen Type Di-Schiff Bases) in the Formation of Heterobimetallic Copper(II)-Uranyl Complexes: Photophysical Investigations, Structural Variations, and Theoretical Calculations by Ghosh, Soumavo, Biswas, Saptarshi, Bauzá, Antonio, Barceló-Oliver, Miquel, Frontera, Antonio, Ghosh, Ashutosh

“…Five heterobimetallic copper(II)–uranium(VI) complexes [(CuL1)UO2(NO3)2] (1), [{CuL1(CH3CN)}UO2(NO3)2] (2), [{CuL1(CH3COCH3)}UO2(NO3)2] (3),…”
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Multicomponent Supramolecular Assemblies of Melamine and α‑Hydroxycarboxylic Acids: Understanding the Hydrogen Bonding Patterns and Their Physicochemical Consequences by Castiñeiras, Alfonso, García-Santos, Isabel, González-Pérez, Josefa María, Bauzá, Antonio, Zaręba, Jan K, Niclós-Gutiérrez, Juan, Torres, Rocío, Vílchez, Esther, Frontera, Antonio

“…The reaction of 1,3,5-triazine-2,4,6-triamine (melamine, me) with alpha-hydroxycarboxylic acids, namely, glycolic acid (H 2 ga) and mandelic acid (H 2 ma),…”
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The Mouse in a Trap: Observation of a C(sp3)–F···F–C(sp3) Interaction in a Discrete CFC Pair by the Crystal Sponge Method by Sanna, Elena, Bauzá, Antonio, Escudero-Adán, Eduardo C, Rotger, Carmen, Frontera, Antonio, Costa, Antonio

“…Herein we report the X-ray characterization of a pair of CCl3F (CFC-11) molecules trapped in a molecular sponge. The encapsulated molecules are arranged in two…”
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Aerogen Bonding Interaction: A New Supramolecular Force? by Bauzá, Antonio, Frontera, Antonio

“…We report evidence of the favorable noncovalent interaction between a covalently bonded atom of Group 18 (known as noble gases or aerogens) and a negative…”
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σ/π-Hole noble gas bonding interactions: Insights from theory and experiment by Bauzá, Antonio, Frontera, Antonio

“…•Noble gas bonding interactions: theoretical insights.•Cooperativity effects between Noble gas bonding and other noncovalent interactions.•Noble gas bonding…”
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Regium–π bonds: An Unexplored Link between Noble Metal Nanoparticles and Aromatic Surfaces by Frontera, Antonio, Bauzá, Antonio

“…The ability of metal clusters involving elements from group 11 (Ag, Cu, Au) to favorably interact with π systems of different size and electronic nature was…”
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Tetrel bonding interactions at work: Impact on tin and lead coordination compounds by Bauzá, Antonio, Seth, Saikat Kumar, Frontera, Antonio

“…[Display omitted] •σ-Hole tetrel bonding interactions: A CSD survey of tin and lead compounds.•Intra and intermolecular tetrel bonding interactions in…”
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Noncovalent Interactions Involving Group 6 in Biological Systems: The Case of Molybdopterin and Tungstopterin Cofactors by Bauzá, Antonio, Frontera, Antonio

“…In this study we propose to coin the term Wolfium bond (WfB) to refer to a net attractive force (noncovalent interaction) between any element of group 6 and…”
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Halogen and Chalcogen Bond Energies Evaluated Using Electron Density Properties by Bauzá, Antonio, Frontera, Antonio

“…Halogen (X‐bond) and chalcogen bond (Ch−bond) energies for 36 complexes have been obtained at the RI‐MP2/def2−TZVP level of theory, involving the heavier…”
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Tetrel-Bonding Interaction: Rediscovered Supramolecular Force? by Bauzá, Antonio, Mooibroek, Tiddo J., Frontera, Antonio

“…The w(hole) picture: A tetrel bond is a directional noncovalent interaction between a covalently bonded atom of Group IV and a negative site, for example, the…”
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π-Hole aerogen bonding interactions by Bauzá, Antonio, Frontera, Antonio

“…In this manuscript we combine high level ab initio calculations (RI-MP2/aug-cc-pVTZ) and the analysis of several crystal structures to demonstrate the…”
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On the Importance of σ–Hole Interactions in Crystal Structures by Frontera, Antonio, Bauzá, Antonio

“…Elements from groups 14–18 and periods 3–6 commonly behave as Lewis acids, which are involved in directional noncovalent interactions (NCI) with electron-rich…”
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On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors by Bauzá, Antonio, Alkorta, Ibon, Frontera, Antonio, Elguero, José

“…In this article, we report a comprehensive theoretical study of halogen, chalcogen, and pnicogen bonding interactions using a large set of pure and hybrid…”
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