Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase.
about
Regioselectivity of Catechol O-Methyltransferase Confers Enhancement of Catalytic ActivitySteric charge.Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory.An interacting quantum atom study of model SN 2 reactions (X(-) ···CH3 X, X = F, Cl, Br, and I).Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity.Influence of the leaving group on the dynamics of a gas-phase SN2 reaction.Density functional studies on photophysical properties and chemical reactivities of the triarylboranes: effect of the constraint of planarity.Using the general-purpose reactivity indicator: challenging examples.Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory.Dissecting molecular descriptors into atomic contributions in density functional reactivity theory.Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective.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.Scaling properties of information-theoretic quantities in density functional reactivity theory.Nucleophilic Substitution (SN 2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent.Stretching vibration is a spectator in nucleophilic substitution.Quantifying steric effect with experimental electron densityDFT-steric-based energy decomposition analysis of intermolecular interactions
P2860
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P2860
Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase.
description
2010 nî lūn-bûn
@nan
2010 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase.
@ast
Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase.
@en
type
label
Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase.
@ast
Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase.
@en
prefLabel
Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase.
@ast
Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase.
@en
P2093
P2860
P356
P1476
Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase.
@en
P2093
Lee G Pedersen
Shubin Liu
P2860
P304
P356
10.1021/JP101329F
P407
P577
2010-05-01T00:00:00Z