Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives
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Alkenyl carbonyl derivatives in enantioselective redox relay Heck reactions: accessing α,β-unsaturated systemsThe open gate of the K(V)1.2 channel: quantum calculations show the key role of hydration.Long-range electron tunneling.Differences between the elimination of early and late transition metals: DFT mechanistic insights into the titanium-catalyzed synthesis of pyrroles from alkynes and diazenes.Four faces of the interaction between ions and aromatic rings.On the basis set convergence of electron-electron entanglement measures: helium-like systems.Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters.Conformational preferences of monohydrated clusters of imidazole derivatives revisited.Halogen bonding interaction of chloromethane with several nitrogen donating molecules: addressing the nature of the chlorine surface σ-hole.Gallium hydride and monovalent indium compounds that feature tris(pyrazolyl)hydroborate ligands.3c/4e [small sigma, Greek, circumflex]-type long-bonding competes with ω-bonding in noble-gas hydrides HNgY (Ng = He, Ne, Ar, Kr, Xe, Rn; Y = F, Cl, Br, I): a NBO/NRT perspective.Effects of electronic structure on the hydration of PbNO3(+) and SrNO3(+) ion pairs.Bay-type H···H "bonding" in cis-2-butene and related species: QTAIM versus NBO description.A DFT study of the interaction between [Cd(H2O)3]2+ and monodentate O-, N-, and S-donor ligands: bond interaction analysis.Hybrid organic-inorganic CH3 NH3 PbI3 perovskite building blocks: Revealing ultra-strong hydrogen bonding and mulliken inner complexes and their implications in materials design.Complexes of the noble gases with H3O+: a theoretical investigation on Ng(H3O+) (Ng = He-Xe).Mapping the Trajectory of Nucleophilic Substitution at Silicon Using a peri-Substituted Acenaphthyl Scaffold.Bonding in Heavier Group 14 Zero-Valent Complexes-A Combined Maximum Probability Domain and Valence Bond Theory Approach.Information on Gas-Phase Diatomic Molecules from Magnetically Induced Current Densities.A combined experimental and computational study on supramolecular assemblies in hetero-tetranuclear nickel(ii)-cadmium(ii) complexes with N2O4-donor compartmental Schiff bases.Dinuclear indium and thallium diyls: biscarbenoids or metal cluster?Bonding and spectroscopic analyses of N2O-CS2 and N2O-OCS heterodimer complexes and their atmospheric consequences.Electronic structure and conformational flexibility of D-cycloserine.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!The Intermolecular S−H⋅⋅⋅Y (Y=S,O) hydrogen bond in the H2S dimer and the H2 S-MeOH complex.Orbitals with intermediate localization and low coupling: spanning the gap between canonical and localized orbitals.Oxadiazole grafts in peptide macrocycles.Formylation or methylation: what determines the chemoselectivity of the reaction of amine, CO2, and hydrosilane catalyzed by 1,3,2-diazaphospholene?A theoretical investigation of the energetics and spectroscopic properties of the gas-phase linear proton-bound cation-molecule complexes, XCH(+)-N2 (X = O, S).The role of imidoselenium(II) chlorides in the formation of cyclic selenium imides via cyclocondensation.Different Products of the Reduction of (N),C,N-Chelated Antimony(III) Compounds: Competitive Formation of Monomeric Stibinidenes versus 1H-2,1-Benzazastiboles.Searching for the thermodynamic limit--a DFT study of the step-wise water oxidation of the bipyramidal Cu7 cluster.Rabbit-ears hybrids, VSEPR sterics, and other orbital anachronismsExperimental and theoretical evaluation of trans-3-halo-2-hydroxy-tetrahydropyran conformational preferences. Beyond anomeric interactionSub-picomolar Inhibition of HIV-1 Protease with a Boronic AcidImproved General Understanding of the Hydrogen-Bonding Phenomena: A ReplyRabbit ears concepts of water lone pairs: a reply to comments of Hiberty, Danovich, and ShaikResonance Character of Copper/Silver/Gold Bonding in Small Molecule⋅⋅⋅MX (X=F, Cl, Br, CH3, CF3) ComplexesThe NBO View of Chemical BondingWhat is a hydrogen bond? Resonance covalency in the supramolecular domain
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Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives
description
article
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im Juli 2012 veröffentlichter wissenschaftlicher Artikel
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wetenschappelijk artikel
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наукова стаття, опублікована в липні 2012
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name
Natural bond orbital analysis: ...... ternative bonding perspectives
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Natural bond orbital analysis: ...... ternative bonding perspectives
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type
label
Natural bond orbital analysis: ...... ternative bonding perspectives
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Natural bond orbital analysis: ...... ternative bonding perspectives
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prefLabel
Natural bond orbital analysis: ...... ternative bonding perspectives
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Natural bond orbital analysis: ...... ternative bonding perspectives
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P2860
P356
P1476
Natural bond orbital analysis: ...... ternative bonding perspectives
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P2093
Frank Weinhold
P2860
P304
P356
10.1002/JCC.23060
P577
2012-07-27T00:00:00Z