Reactivity-selectivity relationships. A quantum-mechanical approach to transition-state structure. Application to the SN2 reaction of benzyl derivatives

Addy Pross; Sason S. Shaik

doi:10.1021/ja00403a015

Reactivity-selectivity relationships. A quantum-mechanical approach to transition-state structure. Application to the SN2 reaction of benzyl derivatives

Journal of the American Chemical Society ◽

10.1021/ja00403a015 ◽

1981 ◽

Vol 103 (13) ◽

pp. 3702-3709 ◽

Cited By ~ 50

Author(s):

Addy Pross ◽

Sason S. Shaik

Keyword(s):

Transition State ◽

Quantum Mechanical ◽

State Structure ◽

Transition State Structure ◽

Sn2 Reaction ◽

Mechanical Approach ◽

Quantum Mechanical Approach

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ChemInform Abstract: REACTIVITY-SELECTIVITY RELATIONSHIPS. A QUANTUM-MECHANICAL APPROACH TO TRANSITION-STATE STRUCTURE. APPLICATION TO THE SN2 REACTION OF BENZYL DERIVATIVES

Chemischer Informationsdienst ◽

10.1002/chin.198140063 ◽

1981 ◽

Vol 12 (40) ◽

Author(s):

A. PROSS ◽

S. S. SHAIK

Keyword(s):

Transition State ◽

Quantum Mechanical ◽

State Structure ◽

Transition State Structure ◽

Sn2 Reaction ◽

Mechanical Approach ◽

Quantum Mechanical Approach

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Catalytic Mechanism of Dihydrofolate Reductase Enzyme. A Combined Quantum-Mechanical/Molecular-Mechanical Characterization of Transition State Structure for the Hydride Transfer Step

Journal of the American Chemical Society ◽

10.1021/ja9843019 ◽

1999 ◽

Vol 121 (51) ◽

pp. 12140-12147 ◽

Cited By ~ 36

Author(s):

R. Castillo ◽

J. Andrés ◽

V. Moliner

Keyword(s):

Transition State ◽

Dihydrofolate Reductase ◽

Catalytic Mechanism ◽

Mechanical Characterization ◽

Hydride Transfer ◽

Quantum Mechanical ◽

State Structure ◽

Transition State Structure ◽

Transfer Step

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Quantum mechanical/molecular mechanical approaches to transition state structure: Mechanism of sialidase action

Biochemical Society Transactions ◽

10.1042/bst0240263 ◽

1996 ◽

Vol 24 (1) ◽

pp. 263-268 ◽

Cited By ~ 13

Author(s):

J. A. Barnes ◽

I. H. Williams

Keyword(s):

Transition State ◽

Quantum Mechanical ◽

State Structure ◽

Transition State Structure

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Catalytic mechanism of the inverting N-acetylglucosaminyltransferase I: DFT quantum mechanical model of the reaction pathway and determination of the transition state structure

Glycobiology ◽

10.1093/glycob/cwg067 ◽

2003 ◽

Vol 13 (8) ◽

pp. 559-566 ◽

Cited By ~ 16

Author(s):

I. Tvaroska

Keyword(s):

Transition State ◽

Mechanical Model ◽

Catalytic Mechanism ◽

Reaction Pathway ◽

Quantum Mechanical ◽

State Structure ◽

Transition State Structure ◽

Quantum Mechanical Model

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Experimental and Theoretical Multiple Kinetic Isotope Effects for an SN2 Reaction. An Attempt to Determine Transition-State Structure and the Ability of Theoretical Methods to Predict Experimental Kinetic Isotope Effects

Chemistry - A European Journal ◽

10.1002/chem.200204119 ◽

2003 ◽

Vol 9 (12) ◽

pp. 2696-2709 ◽

Cited By ~ 29

Author(s):

Yao-ren Fang ◽

Ying Gao ◽

Per Ryberg ◽

Jonas Eriksson ◽

Magdalena Kołodziejska-Huben ◽

...

Keyword(s):

Transition State ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

State Structure ◽

Transition State Structure ◽

Theoretical Methods ◽

Kinetic Isotope ◽

Sn2 Reaction

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Transition-State Structure for the Quintessential SN2 Reaction of a Carbohydrate: Reaction of α-Glucopyranosyl Fluoride with Azide Ion in Water

Journal of the American Chemical Society ◽

10.1021/ja506092h ◽

2014 ◽

Vol 136 (35) ◽

pp. 12225-12228 ◽

Cited By ~ 19

Author(s):

Jefferson Chan ◽

Natalia Sannikova ◽

Ariel Tang ◽

Andrew J. Bennet

Keyword(s):

Transition State ◽

State Structure ◽

Transition State Structure ◽

Sn2 Reaction ◽

Azide Ion

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ChemInform Abstract: Temperature Dependence of the Transition-State Structure for the Disproportionation of Hydrogen Atom with Ethyl Radical.

Chemischer Informationsdienst ◽

10.1002/chin.198603102 ◽

1986 ◽

Vol 17 (3) ◽

Author(s):

C. JUN. DOUBLEDAY ◽

J. MCIVER ◽

M. PAGE ◽

T. ZIELINSKI

Keyword(s):

Hydrogen Atom ◽

Transition State ◽

Temperature Dependence ◽

State Structure ◽

Transition State Structure ◽

Ethyl Radical

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Quantitative Prediction of Aggregation‐Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra

Angewandte Chemie ◽

10.1002/ange.202003326 ◽

2020 ◽

Vol 132 (28) ◽

pp. 11647-11652

Author(s):

Wei Zhang ◽

Jinfeng Liu ◽

Xinsheng Jin ◽

Xinggui Gu ◽

Xiao Cheng Zeng ◽

...

Keyword(s):

Optical Spectra ◽

Quantitative Prediction ◽

Quantum Mechanical ◽

Aggregation Induced Emission ◽

Mechanical Approach ◽

Quantum Mechanical Approach ◽

Full Quantum

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The nature of specific adsorption of some halogen ions on mercury electrode. Quantum—mechanical approach

Electrochimica Acta ◽

10.1016/0013-4686(87)80004-x ◽

1987 ◽

Vol 32 (12) ◽

pp. 1693-1702 ◽

Cited By ~ 6

Author(s):

P. Młynarski

Keyword(s):

Mercury Electrode ◽

Specific Adsorption ◽

Quantum Mechanical ◽

Mechanical Approach ◽

Quantum Mechanical Approach

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Time-dependent quantum mechanical approach to reactive scattering and related processes

Physics Reports ◽

10.1016/s0370-1573(96)00025-7 ◽

1997 ◽

Vol 280 (2) ◽

pp. 79-144 ◽

Cited By ~ 188

Author(s):

N. Balakrishnan ◽

C. Kalyanaraman ◽

N. Sathyamurthy

Keyword(s):

Time Dependent ◽

Quantum Mechanical ◽

Reactive Scattering ◽

Mechanical Approach ◽

Quantum Mechanical Approach

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