Search Results - "Hiberty, Philippe"

Charge‐Shift Bonding: A New and Unique Form of Bonding by Shaik, Sason, Danovich, David, Galbraith, John Morrison, Braïda, Benoît, Wu, Wei, Hiberty, Philippe C.

“…Charge‐shift bonds (CSBs) constitute a new class of bonds different than covalent/polar‐covalent and ionic bonds. Bonding in CSBs does not arise from either…”
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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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Valence Bond Theory-Its Birth, Struggles with Molecular Orbital Theory, Its Present State and Future Prospects by Shaik, Sason, Danovich, David, Hiberty, Philippe C

“…This essay describes the successive births of valence bond (VB) theory during 1916-1931. The alternative molecular orbital (MO) theory was born in the late…”
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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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Charge-shift bonding and its manifestations in chemistry by Shaik, Sason, Wu, Wei, Hiberty, Philippe C, Danovich, David

“…The two established models of chemical bonding, covalent and ionic, do not accurately describe all forms of bonds. This article explains how 'charge-shift'…”
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Nature of the Three-Electron Bond by Danovich, David, Foroutan-Nejad, Cina, Hiberty, Philippe C, Shaik, Sason

“…We analyze the properties of 15 3-electron bonds, which include σ-3-electron-bonds, such as dihalide radical anions and di-noble gas radical cations,…”
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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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Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments by Truhlar, Donald G., Hiberty, Philippe C., Shaik, Sason, Gordon, Mark S., Danovich, David

“…Electron momentum spectroscopy, scanning tunneling microscopy, and photoelectron spectroscopy provide unique information about electronic structure, but their…”
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Inverted Bond in [1.1.1]Propellane is a Charge-Shift Bond by Wu, Wei, Gu, Junjing, Song, Jinshuai, Shaik, Sason, Hiberty, Philippe C

“…Bonded or not bonded? An ab initio valence bond study of [1.1.1]propellane shows that the two bridgehead carbons are linked by a strong and direct σ bond that…”
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Valence Bond Alternative Yielding Compact and Accurate Wave Functions for Challenging Excited States. Application to Ozone and Sulfur Dioxide by Braïda, Benoît, Chen, Zhenhua, Wu, Wei, Hiberty, Philippe C

“…A novel state-averaged version of ab initio nonorthogonal valence bond method is described, for the sake of accurate theoretical studies of excited states in…”
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Topology of Electron Charge Density for Chemical Bonds from Valence Bond Theory: A Probe of Bonding Types by Zhang, Lixian, Ying, Fuming, Wu, Wei, Hiberty, Philippe C., Shaik, Sason

“…Covalent, ionic, or something new? A new interpretation of the topology of the electron density at the bond critical point is proposed to characterize…”
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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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A Valence Bond Model for Electron-Rich Hypervalent Species: Application to SFn (n=1, 2, 4), PF5, and ClF3 by Braida, Benoit, Ribeyre, Tristan, Hiberty, Philippe C.

“…Some typical hypervalent molecules, SF4, PF5, and ClF3, as well as precursors SF (4Σ− state) and SF2 (3B1 state), are studied by means of the breathing‐orbital…”
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A Response to a Comment by G. Frenking and M. Hermann on: "The Quadruple Bonding in C 2 Reproduces the Properties of the Molecule" by Shaik, Sason, Danovich, David, Braida, Benoit, Hiberty, Philippe C

“…In response to the comment by Frenking and Hermann on our work in this journal (Chem. Eur J. 2016, 22, 4116) it is is shown once again that C has a quadruple…”
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The Nature of the Fourth Bond in the Ground State of C2: The Quadruple Bond Conundrum by Danovich, David, Hiberty, Philippe C., Wu, Wei, Rzepa, Henry S., Shaik, Sason

“…Does, or doesn’t C2 break the glass ceiling of triple bonding? This work provides an overview on the bonding conundrum in C2 and on the recent discussions…”
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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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A Conversation on New Types of Chemical Bonds by Hiberty, Philippe C., Danovich, D., Shaik, Sason

“…This conversation tells a panoramic story on bonding motifs discovered and/pre‐conceptualized by VB theory (VBT). Initially, the essay recounts how the authors…”
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Revealing a Decisive Role for Secondary Coordination Sphere Nucleophiles on Methane Activation by Anderson, Mary E, Braïda, Benoît, Hiberty, Philippe C, Cundari, Thomas R

“…Density functional theory and ab initio calculations indicate that nucleophiles can significantly reduce enthalpic barriers to methane C–H bond activation…”
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On the Nature of Blueshifting Hydrogen Bonds by Mo, Yirong, Wang, Changwei, Guan, Liangyu, Braïda, Benoît, Hiberty, Philippe C., Wu, Wei

“…The block‐localized wave function (BLW) method can derive the energetic, geometrical, and spectral changes with the deactivation of electron delocalization,…”
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Response to the Comment by J. Grunenberg on "The Nature of the Fourth Bond in the Ground State of C2: The Quadruple Bond Conundrum by Shaik, Sason, Danovich, David, Hiberty, Philippe C.

“…The quadruple bond structure in C2 emerges from solid quantum‐chemical calculations and won′t go away! There is no mystery in the rather small bond…”
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