about
Analysis of hydrogen-bond interaction potentials from the electron density: integration of noncovalent interaction regions.Nature of E2X2 σ(4c-6e) of the X---E-E---X type at naphthalene 1,8-positions and model, elucidated by X-ray crystallographic analysis and QC calculations with the QTAIM approach.Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X.Hydrogen-bond cooperative effects in small cyclic water clusters as revealed by the interacting quantum atoms approach.Strong intermolecular interactions shaping a small piano-stool complex.Revealing non-covalent interactions in solids: NCI plots revisited.Toward a consistent interpretation of the QTAIM: tortuous link between chemical bonds, interactions, and bond/line paths.Domain-averaged exchange-correlation energies as a physical underpinning for chemical graphs.Forced bonding and QTAIM deficiencies: a case study of the nature of interactions in He@adamantane and the origin of the high metastability.Dynamic molecular graphs: "hopping" structures.A multipolar approach to the interatomic covalent interaction energy.An interacting quantum atom study of model SN 2 reactions (X(-) ···CH3 X, X = F, Cl, Br, and I).Energetic analysis of conjugated hydrocarbons using the interacting quantum atoms method.Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme.Structure, energy, vibrational spectrum, and Bader's analysis of π···H hydrogen bonds and H(-δ)···H(+δ) dihydrogen bonds.Influence of the Homopolar Dihydrogen Bonding C-H⋅⋅⋅H-C on Coordination Geometry: Experimental and Theoretical Studies.Significant evidence of C···O and C···C long-range contacts in several heterodimeric complexes of CO with CH3-X, should one refer to them as carbon and dicarbon bonds!Electron density analysis of large (molecular and periodic) systems: A parallel implementation.New Charge-Transfer Complexes with 1,2,5-Thiadiazoles as Both Electron Acceptors and Donors Featuring an Unprecedented Addition Reaction.Unusual bonding modes of perfluorobenzene in its polymeric (dimeric, trimeric and tetrameric) forms: entirely negative fluorine interacting cooperatively with entirely negative fluorine.Extending the Domain-Averaged Exchange-Correlation Energies Within the Context of the MC-QTAIM: Tracing Subtle Variations Induced by Isotope Substitution.Structural-topological preferences and protonation sequence of aliphatic polyamines: a theoretical case study of tetramine trien.Meaningful structural descriptors from charge density.Benchmarking lithium amide versus amine bonding by charge density and energy decomposition analysis arguments.Desorption of hydrogen from light metal hydrides: concerted electronic rearrangement and role of H⋯H interactionsCharge Density and Chemical BondingEin kleiner Klavierstuhl-Komplex, geformt durch starke intermolekulare WechselwirkungenA stable silicon(ii) monohydrideAn anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanesNatural bond critical point analysis: Quantitative relationships between natural bond orbital-based and QTAIM-based topological descriptors of chemical bondingRevealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bondsOn the nature of Ni⋯Ni interaction in a model dimeric Ni complex
P2860
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P2860
description
im November 2007 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в листопаді 2007
@uk
name
Bond Paths as Privileged Exchange Channels
@en
Bond Paths as Privileged Exchange Channels
@nl
type
label
Bond Paths as Privileged Exchange Channels
@en
Bond Paths as Privileged Exchange Channels
@nl
prefLabel
Bond Paths as Privileged Exchange Channels
@en
Bond Paths as Privileged Exchange Channels
@nl
P356
P1476
Bond Paths as Privileged Exchange Channels
@en
P2093
A. Martín Pendás
Miguel A. Blanco
P304
P356
10.1002/CHEM.200700408
P407
P577
2007-11-16T00:00:00Z