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

Origin of Enhanced Reactivity of a Microsolvated Nucleophile in Ion Pair SN2 Reactions: The Cases of Sodium p-Nitrophenoxide with Halomethanes in Acetone

(2015) Qiang-Gen Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Double-Inversion Mechanisms of the X– + CH3Y [X,Y = F, Cl, Br, I] SN2 Reactions

(2015) István Szabó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum chemical investigation of the origin of activation of SN2 type halogenation by oligo-ethylene glycol—ionic liquids

(2015) Sung-Sik Lee et al.   TETRAHEDRON

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

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

Understanding E2 versus SN2 Competition under Acidic and Basic Conditions

(2014) Lando P. Wolters et al.   ChemistryOpen

E-science infrastructures for molecular modeling and parametrization

(2014) Ning Shen et al.   Journal of Computational Science

The α-effect exhibited in gas-phase SN2@N and SN2@C reactions

(2013) Yi Ren et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Nucleophilic substitution reactions promoted by oligoethylene glycols: a mechanistic study of ion-pair SN2 processes facilitated by Lewis base

(2012) Ju-Young Kim et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Stripping down SN2

(2012) Andrew J. Orr-Ewing   Nature Chemistry

Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical Accuracy

(2010) Marcel Swart et al.   Journal of Chemical Theory and Computation

Theoretical studies on identity SN2 reactions of lithium halide and methyl halide: A microhydration model

(2010) Shiyuan Zheng et al.   JOURNAL OF MOLECULAR MODELING

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

Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation

(2009) Sílvia Osuna et al.   CHEMPHYSCHEM

Steric and Solvation Effects in Ionic SN2 Reactions

(2009) Xin Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior

(2009) Célia Fonseca Guerra et al.   THEORETICAL CHEMISTRY ACCOUNTS

Frontside versus Backside SN2 Substitution at Group 14 Atoms: Origin of Reaction Barriers and Reasons for Their Absence

(2008) A. Patrícia Bento et al.   Chemistry-An Asian Journal

A Theoretical Study of SN2′ Reactions of Allylic Halides: Role of Ion Pairs

(2008) A. Streitwieser et al.   JOURNAL OF ORGANIC CHEMISTRY

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

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

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

Mechanism of Thiolate−Disulfide Interchange Reactions in Biochemistry

(2007) Robert D. Bach et al.   JOURNAL OF ORGANIC CHEMISTRY