Nucleophilic Substitution in Solution: Activation Strain Analysis of Weak and Strong Solvent Effects

How Mg2+ ions lower the SN2@P barrier in enzymatic triphosphate hydrolysis

(2018) Marc A. van Bochove et al.   CHEMICAL COMMUNICATIONS

Reinvestigation of the Substitutions Reaction of Stereogenic Phosphoryl Compounds: Stereochemistry, Mechanism, and Applications

(2017) Li-Juan Liu et al.   JOURNAL OF ORGANIC CHEMISTRY

Activation Strain Analysis of SN2 Reactions at C, N, O, and F Centers

(2017) Jan Kubelka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reactions between microhydrated superoxide anions and formic acid

(2017) Mauritz Johan Ryding et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication

(2017) Trevor A. Hamlin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ion-Pair SN 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects

(2016) Jalal Z. A. Laloo et al.   CHEMISTRY-A EUROPEAN JOURNAL

Differential Solvation

(2016) Georg Schreckenbach   CHEMISTRY-A EUROPEAN JOURNAL

Rethinking the SN2 reaction

(2016) J. Xie et al.   SCIENCE

Nucleophilic Substitution in Reactions between Partially Hydrated Superoxide Anions and Alkyl Halides

(2015) Mauritz J. Ryding et al.   JOURNAL OF ORGANIC CHEMISTRY

Influence of the leaving group on the dynamics of a gas-phase SN2 reaction

(2015) Martin Stei et al.   Nature Chemistry

Revealing a double-inversion mechanism for the F−+CH3Cl SN2 reaction

(2015) István Szabó et al.   Nature Communications

The activation strain model and molecular orbital theory

(2015) Lando P. Wolters et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Identification of Atomic-Level Mechanisms for Gas-Phase X– + CH3Y SN2 Reactions by Combined Experiments and Simulations

(2014) Jing Xie et al.   ACCOUNTS OF CHEMICAL RESEARCH

The activation strain model and molecular orbital theory: understanding and designing chemical reactions

(2014) Israel Fernández et al.   CHEMICAL SOCIETY REVIEWS

Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl− attack on CH3Cl

(2014) Erich R. Kuechler et al.   JOURNAL OF CHEMICAL PHYSICS

Methylenation of Perfluoroalkyl Ketones using a Peterson Olefination Approach

(2014) Trevor A. Hamlin et al.   JOURNAL OF ORGANIC CHEMISTRY

A General and Enantioselective Approach to Pentoses: A Rapid Synthesis of PSI-6130, the Nucleoside Core of Sofosbuvir

(2014) Manuel Peifer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Degenerate Nucleophilic Substitution in Phosphonium Salts

(2014) Elizabeth V. Jennings et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Understanding E2 versus SN2 Competition under Acidic and Basic Conditions

(2014) Lando P. Wolters et al.   ChemistryOpen

Dehydrogenation of Perfluoroalkyl Ket­ones by Using a Recyclable Oxoammonium Salt

(2013) Trevor A. Hamlin et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite

(2013) Mirko Franchini et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Synthesis of Silicon-Functionalized (Silylmethyl)silanes and α,ω-Dichlorocarbosilanes Using the TMOP (2,4,6-Trimethoxyphenyl) Protecting Group: (TMOP)Me2SiCH2Cl and (TMOP)2MeSiCH2Cl as Reagents To Introduce the ClMe2SiCH2, MeOMe2SiCH2, or Cl2MeSiCH2 Group by Nucleophilic Substitution at Silicon

(2013) Nadine Laskowski et al.   ORGANOMETALLICS

The molecular basis of phosphate discrimination in arsenate-rich environments

(2012) Mikael Elias et al.   NATURE

GFAJ-1 Is an Arsenate-Resistant, Phosphate-Dependent Organism

(2012) T. J. Erb et al.   SCIENCE

Absence of Detectable Arsenate in DNA from Arsenate-Grown GFAJ-1 Cells

(2012) M. L. Reaves et al.   SCIENCE

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

(2011) Robert Kretschmer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Experimental Validation of the α-Effect in the Gas Phase

(2011) John M. Garver et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical modeling on the kinetics of the arsenate-ester hydrolysis: implications to the stability of As-DNA

(2011) Arnošt Mládek et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Benchmarking of DFT Functionals for the Hydrolysis of Phosphodiester Bonds

(2010) António J. M. Ribeiro et al.   Journal of Chemical Theory and Computation

A Direct Comparison of Reactivity and Mechanism in the Gas Phase and in Solution

(2010) John M. Garver et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The activation strain model of chemical reactivity

(2010) Willem-Jan van Zeist et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

A Bacterium That Can Grow by Using Arsenic Instead of Phosphorus

(2010) F. Wolfe-Simon et al.   SCIENCE

Did nature also choose arsenic?

(2009) Felisa Wolfe-Simon et al.   International Journal of Astrobiology

E2 and SN2 Reactions of X−+ CH3CH2X (X = F, Cl); anab Initioand DFT Benchmark Study

(2008) A. Patrícia Bento et al.   Journal of Chemical Theory and Computation

Nucleophilicity and Leaving-Group Ability in Frontside and Backside SN2 Reactions

(2008) A. Patrícia Bento et al.   JOURNAL OF ORGANIC CHEMISTRY

Theory of 1,3-Dipolar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models

(2008) Daniel H. Ess et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Transition States of Strain-Promoted Metal-Free Click Chemistry:  1,3-Dipolar Cycloadditions of Phenyl Azide and Cyclooctynes

(2008) Daniel H. Ess et al.   ORGANIC LETTERS

Imaging Nucleophilic Substitution Dynamics

(2008) J. Mikosch et al.   SCIENCE

Nucleophilic Substitution at C, Si and P: How Solvation Affects the Shape of Reaction Profiles

(2007) Marc A. van Bochove et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY