Search Results - "Braida, Benoit"

The essential role of charge-shift bonding in hypervalent prototype XeF2 by Braïda, Benoît, Hiberty, Philippe C.

“…Hypervalency in XeF 2 and isoelectronic complexes is generally understood in terms of the Rundle–Pimentel model (which invokes a three-centre/four-electron…”
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Pleading for a Dual Molecular‐Orbital/Valence‐Bond Culture by Hiberty, Philippe C., Braïda, Benoît

“…Electron pairs through the looking glass might well discover that they can show two faces, one delocalized or the other localized, and that both are perfectly…”
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The Quadruple Bonding in C 2 Reproduces the Properties of the Molecule by Shaik, Sason, Danovich, David, Braida, Benoit, Hiberty, Philippe C.

“…Ever since Lewis depicted the triple bond for acetylene, triple bonding has been considered as the highest limit of multiple bonding for main elements. Here we…”
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Influence of Water on the Oxidation of Dimethyl Sulfide by the ·OH Radical by Domin, Dominik, Braïda, Benoît, Bergès, Jacqueline

“…Oxidative stress of sulfur-containing biological molecules in aqueous environments may lead to the formation of adduct intermediates that are too short-lived…”
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On the Nature of the Bonding in Coinage Metal Halides by Đorđević, Slađana, Radenković, Slavko, Shaik, Sason, Braïda, Benoît

“…This article analyzes the nature of the chemical bond in coinage metal halides using high-level ab initio Valence Bond (VB) theory. It is shown that these…”
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Comment on “The ‘Inverted Bonds’ Revisited. Analysis of ‘in Silico’ Models and of [1.1.1]Propellane Using Orbital Forces by Braïda, Benoît, Shaik, Sason, Wu, Wei, Hiberty, Philippe C.

“…Inverted bonds: In this Correspondence, the authors comment on the recent paper on inverted bonds in [1.1.1]propellane by Chaquin et al…”
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The Quadruple Bonding in C2 Reproduces the Properties of the Molecule by Shaik, Sason, Danovich, David, Braida, Benoit, Hiberty, Philippe C.

“…Ever since Lewis depicted the triple bond for acetylene, triple bonding has been considered as the highest limit of multiple bonding for main elements. Here we…”
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A Clear Correlation between the Diradical Character of 1,3-Dipoles and Their Reactivity toward Ethylene or Acetylene by Braida, Benoit, Walter, Christof, Engels, Bernd, Hiberty, Philippe C

“…A series of nine 1,3-dipoles, belonging to the families of diazonium betaines, nitrilium betaines, and azomethine betaines, has been studied by means of the…”
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The V state of ethylene: valence bond theory takes up the challenge by Wu, Wei, Zhang, Huaiyu, Braïda, Benoît, Shaik, Sason, Hiberty, Philippe C.

“…The ground state and first singlet excited state of ethylene, so-called N and V states, respectively, are studied by means of modern valence bond methods. It…”
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The nature of bonding in metal-metal singly bonded coinage metal dimers: Cu2, Ag2 and Au2 by Radenković, Slavko, Danovich, David, Shaik, Sason, Hiberty, Philippe C., Braïda, Benoît

“…[Display omitted] •A valence bond study of the nature of bonding in Cu2, Ag2 and Au2 is presented.•The valence bond BOVB method provides bond energies in very…”
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Theoretical Design of Strong Neutral Radical-Boron Adducts: Trisubstituted Boranes as Potential Radical Scavengers by Braïda, Benoît, Derat, Etienne, Chaquin, Patrick

“…The conditions of formation of strong two‐center one‐electron bonds in neutral compounds are discussed. Both molecular orbital and valence bond analyses show…”
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π-electron content of rings in polycyclic conjugated compounds – A valence bond based measure of local aromaticity by Radenković, Slavko, Antić, Marija, Đorđević, Slađana, Braïda, Benoît

“…[Display omitted] •Valence bond calculations were used to obtain π-electron contents of rings (VB-EC).•The VB-EC were calculated for benzenoid hydrocarbons and…”
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A Valence Bond Model for Electron‐Rich Hypervalent Species: Application to SF n ( n =1, 2, 4), PF 5 , and ClF 3 by Braida, Benoit, Ribeyre, Tristan, Hiberty, Philippe C.

“…Some typical hypervalent molecules, SF 4 , PF 5 , and ClF 3 , as well as precursors SF ( 4 Σ − state) and SF 2 ( 3 B 1 state), are studied by means of the…”
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Multicenter Bonding in Ditetracyanoethylene Dianion: A Simple Aromatic Picture in Terms of Three-Electron Bonds by Braida, Benoit, Hendrickx, Kevin, Domin, Dominik, Dinnocenzo, Joseph P, Hiberty, Philippe C

“…The nature of the multicenter, long bond in ditetracyanoethylene dianion complex [TCNE]2 2– is elucidated using high level ab initio Valence Bond (VB) theory…”
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Explicit solvation effects on the conventional resonance model for protonated imine, carbonyl, and thiocarbonyl compounds by Braïda, Benoît, Hiberty, Philippe C.

“…The conventional resonance model describes carbonyls, imines, and thiocarbonyls, as well as their protonated analogues, by a superposition of two valence bond…”
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The Valence Bond Workshop in Paris: The Phoenix Rises from the Ashes or, Has a Love Story with MO-Based Theories Begun? by Braïda, Benoît, Derat, Etienne, Humbel, Stéphane, Hiberty, Philippe C., Shaik, Sason

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Topological and spectroscopic study of three-electron bonded compounds as models of radical cations of methionine-containing dipeptides by Fourré, Isabelle, Bergès, Jacqueline, Braïda, Benoît, Houée-Levin, Chantal

“…Interaction of a model of the radical cation of methionine with a peptidic bond leading to a S∴X + complex (X = N and O). Small models of radical cations of…”
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Bonding in Heavier Group 14 Zero‐Valent Complexes—A Combined Maximum Probability Domain and Valence Bond Theory Approach by Turek, Jan, Braïda, Benoît, De Proft, Frank

“…The bonding in heavier Group 14 zero‐valent complexes of a general formula L2E (E=Si–Pb; L=phosphine, N‐heterocyclic and acyclic carbene, cyclic tetrylene and…”
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Quantifying resonance through a Lewis valence bond approach: application to haloallyl and carbonyl cations by Linares, Mathieu, Humbel, Stéphane, Braïda, Benoît

“…A recent Valence Bond scheme based on Lewis structures, the VBB method (M. Linares, B. Braida and S. Humbel, J. Phys. Chem. A, 2006, 110, 2505 2509) is applied…”
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Methyl Substituent Effects in [H n X∴XH n ]+ Three-Electron-Bonded Radical Cations (X = F, O, N, Cl, S, P; n = 1−3). An ab Initio Theoretical Study by Braïda, Benoît, Hazebroucq, Sandrine, Hiberty, Philippe C

“…The effects of methyl substitution on the geometries and bonding energies of a systematic series of three-electron-bonded radical cations of the type [H n X∴XH…”
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