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Aqueous oxidation of sulfonamide antibiotics: aromatic nucleophilic substitution of an aniline radical cation.Expanding the palette of phenanthridinium cations.Quantification of "fuzzy" chemical concepts: a computational perspective.Distortion dependent intersystem crossing: A femtosecond time-resolved photoelectron spectroscopy study of benzene, toluene, and p-xylene.Electronic structure theory based study of proline interacting with gold nano clusters.Evaluation of Electron Donation as a Mechanism for the Stabilisation of Chalcogenate-Protected Gold Nanoclusters.DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd(2+): NBO, NEDA, and QTAIM analyses.Nature of noncovalent carbon-bonding interactions derived from experimental charge-density analysis.Structural and Antioxidant Properties of Compounds Obtained from Fe2+ Chelation by Juglone and Two of Its Derivatives: DFT, QTAIM, and NBO StudiesTheoretical insights into the nature of halogen bonding in prereactive complexes.Nickel(II) in chelate N2O2 environment. DFT approach and in-depth molecular orbital and configurational analysis.NBO 6.0: natural bond orbital analysis program.Gallium hydride and monovalent indium compounds that feature tris(pyrazolyl)hydroborate ligands.Automated discovery of chemically reasonable elementary reaction steps.Quantifying the nature of lone pair domains.Reactivity of azole anions with CO₂ from the DFT perspective.Polyion Covalency: Exotic Species from the Unexplored World of Electrostatically Shielded Molecular Ion Chemistry.Conformer-specific hydrogen atom tunnelling in trifluoromethylhydroxycarbene.Unraveling the Amine-Induced Disproportionation Reaction of Perchlorinated Silanes-A DFT Study.Unusual solvation through both p-orbital lobes of a carbene carbon.Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer.Bay-type H···H "bonding" in cis-2-butene and related species: QTAIM versus NBO description.Boron complexes of redox-active diimine ligand.A DFT study of the interaction between [Cd(H2O)3]2+ and monodentate O-, N-, and S-donor ligands: bond interaction analysis.Tetrel Bonding Interactions.Mechanistic investigation on N → Cα → O relay via non-Brook rearrangement: reaction conditions promote synthesis of furo[3,2-c]pyridinones.Mapping the Trajectory of Nucleophilic Substitution at Silicon Using a peri-Substituted Acenaphthyl Scaffold.Probing a General Rule towards Thermodynamic Stabilities of Mono BN-doped Lower Polyenes.On the existence of HeHe bond in the endohedral fullerene Не2 @C60.Information on Gas-Phase Diatomic Molecules from Magnetically Induced Current Densities.Mechanism of the Copper/TEMPO-Catalyzed Aerobic Oxidation of Alcohols.DFT study of the interactions between thiophene-based corrosion inhibitors and an Fe4 cluster.Polarization, donor-acceptor interactions, and covalent contributions in weak interactions: a clarification.SE2 reaction in noncarbon system: Metal-halide catalysis for dehydrogenation of ammonia borane.Theoretical study of the effects of substituents (F, Cl, Br, CH3, and CN) on the aromaticity of borazine.The electronic mechanism ruling the dihydrogen bonds and halogen bonds in weakly bound systems of H3SiH···HOX and H 3SiH···XOH (X = F, Cl, and Br).Effects of boron doping on the structural and optoelectronic properties of 9,10-diarylanthracenes.Confirmation of an early postulate: B-C-B two-electron-three-center bonding in organo(hydro)boranes.Computational and carbon-13 NMR studies of Pt-C bonds in P-C-P pincer complexes.d-AO spherical aromaticity in Ce6O8.
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P2860
description
im Juni 2011 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в червні 2011
@uk
name
Natural bond orbital methods
@en
Natural bond orbital methods
@nl
type
label
Natural bond orbital methods
@en
Natural bond orbital methods
@nl
prefLabel
Natural bond orbital methods
@en
Natural bond orbital methods
@nl
P2093
P2860
P356
P1476
Natural bond orbital methods
@en
P2093
Clark R. Landis
Eric D. Glendening
Frank Weinhold
P2860
P356
10.1002/WCMS.51
P577
2011-06-20T00:00:00Z