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by Wang, Y and Song, HW and Szabo, I and Czako, G and Guo, H and Yang, MH
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, ISSN 1948-7185, 09/2016, Volume 7, Issue 17, pp. 3322 - 3327
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2014, Volume 16, Issue 5, pp. 1824 - 1834
MP2/aug-cc-pVTZ calculations were carried out on complexes of ZH(4), ZFH(3) and ZF(4) (Z = C, Si and Ge) molecules with HCN, LiCN and Cl- species acting as... 
DOT-Y X | CHEMICAL-BOND | HYDROGEN-BOND | SILICON S(N)2-AT-SI | AB-INITIO | NUCLEOPHILIC-SUBSTITUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRON-DENSITIES | WEAKLY-BOUND DIMER | INTERMOLECULAR INTERACTIONS | INITIO MOLECULAR-DYNAMICS
Journal Article
NATURE COMMUNICATIONS, ISSN 2041-1723, 01/2015, Volume 6
Stereo-specific reaction mechanisms play a fundamental role in chemistry. The back-side attack inversion and front-side attack retention pathways of the... 
ENERGY | RETENTION | MULTIDISCIPLINARY SCIENCES | AB-INITIO | NUCLEOPHILIC-SUBSTITUTION | S(N)2 REACTIONS | CONFIGURATION | DYNAMICS | ATOM
Journal Article
NATURE CHEMISTRY, ISSN 1755-4330, 02/2016, Volume 8, Issue 2, pp. 151 - 156
In addition to the nucleophile and solvent, the leaving group has a significant influence on S(N)2 nucleophilic substitution reactions. Its role is frequently... 
CHEMICAL-REACTIONS | QUANTUM DYNAMICS | SUBSTITUTION | ACTIVATION | ENERGY | ATOMISTIC MECHANISMS | ABILITY | SIMULATIONS | MODEL | CHEMISTRY, MULTIDISCIPLINARY | NUCLEOPHILIC DISPLACEMENT-REACTIONS
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, ISSN 1948-7185, 02/2017, Volume 8, Issue 3, pp. 580 - 583
We have studied the reaction dynamics of a prototypical organic reaction using a variationally optimized truncated bias to accelerate transitions between educt... 
METADYNAMICS | MOLECULAR-DYNAMICS | EVENTS | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY
Journal Article
by Liu, P and Wang, DY and Xu, YL
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2016, Volume 18, Issue 46, pp. 31895 - 31903
Atomic-level, bimolecular nucleophilic substitution reaction mechanisms have been studied mostly in the gas phase, but the gas-phase results cannot be expected... 
FRONT-SIDE | MINIMUM ENERGY PATHS | AB-INITIO | NUCLEOPHILIC-SUBSTITUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | CHEMISTRY, PHYSICAL | QUANTUM MECHANICAL/MOLECULAR MECHANICS | CARBON-DIOXIDE | S(N)2 REACTION | MOLECULAR-MECHANICS | AQUEOUS-SOLUTION
Journal Article
JOURNAL OF COMPUTATIONAL CHEMISTRY, ISSN 0192-8651, 02/2016, Volume 37, Issue 5, pp. 487 - 493
Journal Article
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, ISSN 1433-7851, 03/2019, Volume 58, Issue 11, pp. 3417 - 3420
Controlling chemical reactions beyond thermally activated reaction schemes can open alternative reaction channels, and thus lead to new final products. Herein,... 
DIETHYL-ETHER | ENERGY | S(N)2 reaction | silicon surfaces | electronic excitation | SURFACE | STATE | ether cleavage | scanning tunneling microscopy | DISSOCIATIVE ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 07/2019, Volume 123, Issue 27, pp. 5713 - 5717
The prototypical S(N)2 reaction of chloride ion with methyl chloride has been reinvestigated in aqueous solution using QM/MM methodology featuring... 
DENSITY | IDENTITY S(N)2 REACTIONS | MOLECULAR-DYNAMICS | QUANTUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | CHEMISTRY, PHYSICAL | PERTURBATION METHOD | SIMULATION | SN2 REACTION | AQUEOUS-SOLUTION | CONDENSED-PHASE
Journal Article
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, ISSN 1434-193X, 02/2019, Issue 7, pp. 1461 - 1478
The substitution reaction of the diethyl allylic and propargylic phosphates with Ar2CH anions was applied to sec-alkyl phosphates to compare reactivity and... 
Computational calculation | C-H BOND | CHEMISTRY, ORGANIC | Arenes | DIRECT COUPLING REACTION | AROMATIC-COMPOUNDS | Alkylation | ALCOHOLS | Carbanions | RUTHENIUM-CATALYZED PROPARGYLATION | ABSOLUTE-CONFIGURATION | GAMMA-ALKYLATION | Phosphate | ARYL | ASYMMETRIC HYDROGENATION | ALLYLIC SUBSTITUTION
Journal Article
European Journal of Organic Chemistry, ISSN 1434-193X, 02/2019, Volume 2019, Issue 7, pp. 1461 - 1478
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 09/2017, Volume 121, Issue 35, pp. 19209 - 19217
An inverse phase transfer catalyst typically enhances the rate of biphasic reaction by bringing the water insoluble reactant from the organic to the aqueous... 
EMPIRICAL VALENCE-BOND | MOLECULAR-DYNAMICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHASE-TRANSFER CATALYSIS | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | MODEL | SN2 REACTION | AQUEOUS-SOLUTION | GAS-PHASE | FREE-ENERGY | WATER | HYDROFORMYLATION
Journal Article
by Liu, MX and Li, QZ and Cheng, JB and Li, WZ and Li, HB
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 12/2016, Volume 145, Issue 22
The complexes of XH3F center dot center dot center dot N-3(-)/OCN-/SCN- (X = C, Si, Ge, and Sn) have been investigated at the MP2/aug-cc-pVTZ(PP) level. The... 
HYDROGEN | SIGMA-HOLE | COMPETITION | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CARBON-BOND | DONORS | COOPERATIVITY | HALOGEN | DERIVATIVES
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 05/2016, Volume 120, Issue 20, pp. 3613 - 3622
The potential energy profile of microhydrated fluorine ion reaction with methyl iodine has been characterized by extensive electronic structure calculations.... 
NONEQUILIBRIUM SOLVATION | TEMPERATURE DEPENDENCES | CORRELATED MOLECULAR CALCULATIONS | GAS-PHASE S(N)2 | BRANCHING RATIOS | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | TRANSITION-STATE | MODEL SN2 REACTION | GAUSSIAN-BASIS SETS | NUCLEOPHILIC DISPLACEMENT-REACTIONS
Journal Article
CHEMICAL COMMUNICATIONS, ISSN 1359-7345, 09/2019, Volume 55, Issue 74, pp. 11021 - 11024
A hydrogen halide promoted cascade reaction of epoxytetracene to afford halo-benzoindenotetracene including a benzoallene intermediate was developed. The... 
CROSS-COUPLING REACTIONS | PARALLEL TRIPLE BONDS | SYNTHETIC ROUTE | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
TETRAHEDRON, ISSN 0040-4020, 04/2018, Volume 74, Issue 15, pp. 1826 - 1831
Allylic substitution of secondary gamma,gamma-disubstituted allylic picolinates with ArMgBr-based copper reagents was applied to the synthesis of LY426965.... 
SUBSTITUTION | Quaternary carbon | REAGENTS | LY426965 | Picolinate | Allylic substitution | CONSTRUCTION | CHEMISTRY, ORGANIC | Copper | CENTERS
Journal Article
JOURNAL OF ORGANIC CHEMISTRY, ISSN 0022-3263, 02/2019, Volume 84, Issue 3, pp. 1185 - 1191
The effect of interfacial water entrapped in two types of catanionic reverse micelles (RMs) on the kinetic parameters of the S(N)2 reaction between... 
AEROSOL-OT | KINETICS | BEHAVIOR | ENZYMATIC CATALYSIS | CONFINEMENT | CHEMISTRY, ORGANIC | POLAR-SOLVENTS | IONIC LIQUID | 1,4-BIS-2-ETHYLHEXYLSULFOSUCCINATE | SOLVATOCHROMIC COMPARISON METHOD | INTERFACIAL PROPERTIES
Journal Article
DALTON TRANSACTIONS, ISSN 1477-9226, 2013, Volume 42, Issue 30, pp. 10971 - 10981
A series of glutarimide derivatives which has two carbonyl coordination sites for intramolecular pentacoordination at silicon with a X1+nSiC3-nO moiety have... 
STEREODYNAMIC BEHAVIOR | MOLECULAR-STRUCTURE | CRYSTAL-STRUCTURE | MODELING NUCLEOPHILIC-SUBSTITUTION | CRYSTALLOGRAPHY | DERIVATIVES | ATOM | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 05/2010, Volume 114, Issue 18, pp. 5913 - 5918
Biomolecular nucleophilic substitution reactions, S(N)2, are fundamental and commonplace in chemistry. It is the well-documented experimental finding in the... 
INTERNAL-ROTATION BARRIERS | FISHER INFORMATION | IONIC REACTIONS | KINETIC-ENERGY | SQUARE-ROOT | TERMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | TRANSITION-STATES | DENSITY-FUNCTIONAL THEORY | SN2 REACTIONS | Gases - chemistry | Thermodynamics | Quantum Theory | Molecular Structure | Static Electricity | Phase Transition
Journal Article
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