Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods
about
Stepwise catalytic mechanism via short-lived intermediate inferred from combined QM/MM MERP and PES calculations on retaining glycosyltransferase ppGalNAcT2Understanding E2 versus SN2 Competition under Acidic and Basic ConditionsDiscovering chemistry with an ab initio nanoreactor.The alkaline hydrolysis of sulfonate esters: challenges in interpreting experimental and theoretical dataActivation Strain Analysis of SN2 Reactions at C, N, O, and F Centers.Pi-pi stacking tackled with density functional theoryCoupled-cluster reaction barriers of HO2+H2O+O3: An application of the coupled-cluster//Kohn-Sham density functional theory model chemistry.A faux hawk fullerene with PCBM-like properties.Simulation studies of the Cl- + CH3I SN2 nucleophilic substitution reaction: comparison with ion imaging experiments.Full exploration of the Diels-Alder cycloaddition on metallofullerenes M3N@C80 (M = Sc, Lu, Gd): the D(5h) versus I(h) isomer and the influence of the metal cluster.Stable Four-Coordinate Guanidinatosilicon(IV) Complexes with SiN3El Skeletons (El = S, Se, Te) and Si=El Double Bonds.The donor-stabilized silylene bis[N,N'-diisopropylbenzamidinato(-)]silicon(II): synthesis, electronic structure, and reactivity.Reactivity of hydropersulfides toward the hydroxyl radical unraveled: disulfide bond cleavage, hydrogen atom transfer, and proton-coupled electron transfer.Selective C-H and C-C Bond Activation: Electronic Regimes as a Tool for Designing d(10) MLn Catalysts.Efficient and selective gas-phase monomethylation versus N-H bond activation of ammonia by "bare" Zn(CH3)+: atomic zinc as a leaving group in an SN2 reaction.Reactivity of the Donor-Stabilized Silylenes [iPrNC(Ph)NiPr]2 Si and [iPrNC(NiPr2 )NiPr]2 Si: Activation of CO2 and CS2.Nucleophilic Substitution (SN 2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent.Application of Density Functional and Density Functional Based Ligand Field Theory to Spin StatesBenchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 →CH4+H−Diels-Alder and Retro-Diels-Alder Cycloadditions of (1,2,3,4,5-Pentamethyl)cyclopentadiene to La@C2v-C82: Regioselectivity and Product StabilityThe Exohedral Diels-Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison withD3h-C78and M3N@D3h-C78(M=Sc and Y) ReactivityAccurate Description of Spin States and its Implications for CatalysisA new all-round density functional based on spin states and S[sub N]2 barriersStepwise walden inversion in nucleophilic substitution at phosphorus
P2860
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P2860
Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods
description
im März 2007 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в березні 2007
@uk
name
Energy landscapes of nucleophi ...... ry and coupled cluster methods
@en
Energy landscapes of nucleophi ...... ry and coupled cluster methods
@nl
type
label
Energy landscapes of nucleophi ...... ry and coupled cluster methods
@en
Energy landscapes of nucleophi ...... ry and coupled cluster methods
@nl
prefLabel
Energy landscapes of nucleophi ...... ry and coupled cluster methods
@en
Energy landscapes of nucleophi ...... ry and coupled cluster methods
@nl
P50
P356
P1476
Energy landscapes of nucleophi ...... ry and coupled cluster methods
@en
P304
P356
10.1002/JCC.20653
P577
2007-03-06T00:00:00Z