Computational study of SN
2 reactions promoted by crown ether: Contact ion pair versus solvent-separated ion pair mechanism

Sung-Sik Lee; Vinod H. Jadhav; Ji-Young Kim; Su-Jin Kim; Dong Wook Kim; Sungyul Lee

doi:10.1002/qua.25547

Computational study of SN 2 reactions promoted by crown ether: Contact ion pair versus solvent-separated ion pair mechanism

International Journal of Quantum Chemistry ◽

10.1002/qua.25547 ◽

2017 ◽

Vol 118 (11) ◽

pp. e25547 ◽

Cited By ~ 1

Author(s):

Sung-Sik Lee ◽

Vinod H. Jadhav ◽

Ji-Young Kim ◽

Su-Jin Kim ◽

Dong Wook Kim ◽

...

Keyword(s):

Crown Ether ◽

Computational Study ◽

Ion Pair ◽

Contact Ion Pair

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A boron-centered radical: a potassium-crown ether stabilized boryl radical anion

Chemical Communications ◽

10.1039/c6cc06918e ◽

2016 ◽

Vol 52 (86) ◽

pp. 12714-12716 ◽

Cited By ~ 28

Author(s):

Ningning Yuan ◽

Wenqing Wang ◽

Ziye Wu ◽

Sheng Chen ◽

Gengwen Tan ◽

...

Keyword(s):

Free Radical ◽

Crown Ether ◽

Radical Anion ◽

Intermediate Stage ◽

Ion Pair ◽

Radical Anions ◽

Contact Ion Pair

A boron radical contact ion-pair has been isolated, an intermediate stage between free radical anions and neutral radicals of boron.

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Computational study (MM and DFT) on the conformations of some aromatic crown ether rotaxane macrocycles

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113266 ◽

2021 ◽

pp. 113266

Author(s):

Petko Ivanov

Keyword(s):

Crown Ether ◽

Computational Study

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Electronic transition energies for a contact ion pair (CCl+3·Cl- of C2v-symmetry: An ab initio CI study

International Journal of Radiation Applications and Instrumentation Part C Radiation Physics and Chemistry ◽

10.1016/1359-0197(88)90024-0 ◽

1988 ◽

Vol 32 (1) ◽

pp. 117-119

Author(s):

Tae-Kyu Ha ◽

Rolf E. Bühler

Keyword(s):

Ab Initio ◽

Electronic Transition ◽

Ion Pair ◽

Transition Energies ◽

Contact Ion Pair ◽

Electronic Transition Energies

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Steady-State Spectroscopy to Single Out the Contact Ion Pair in Excited-State Proton Transfer

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.0c03593 ◽

2021 ◽

Vol 12 (6) ◽

pp. 1683-1689

Author(s):

Alexander Grandjean ◽

J. Luis Pérez Lustres ◽

Stephan Muth ◽

Daniel Maus ◽

Gregor Jung

Keyword(s):

Excited State ◽

Steady State ◽

Proton Transfer ◽

Ion Pair ◽

Contact Ion Pair ◽

Excited State Proton Transfer

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ChemInform Abstract: Lithium and Dimethylaluminum Bis(2-pyridyl)phosphides: The First Metal Diorganophosphides without a Metal-Phosphorus Bond within a Contact Ion Pair.

ChemInform ◽

10.1002/chin.199325215 ◽

2010 ◽

Vol 24 (25) ◽

pp. no-no

Author(s):

A. STEINER ◽

D. STALKE

Keyword(s):

Ion Pair ◽

Contact Ion Pair

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Computational study on ionic and ion pair methylation reactions of enethiolates and their lithium salts

Theoretical Chemistry Accounts ◽

10.1007/s00214-018-2379-9 ◽

2018 ◽

Vol 137 (11) ◽

Author(s):

Elambalassery G. Jayasree ◽

Soorya Sreedevi

Keyword(s):

Computational Study ◽

Ion Pair ◽

Lithium Salts

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The extraction of alkali metal picrates by polyurethane foam using crown ether

Canadian Journal of Chemistry ◽

10.1139/v81-218 ◽

1981 ◽

Vol 59 (10) ◽

pp. 1490-1496 ◽

Cited By ~ 9

Author(s):

Anjum S. Khan ◽

W. G. Baldwin ◽

A. Chow

Keyword(s):

Crown Ether ◽

Alkali Metal ◽

Polyurethane Foam ◽

Dissociation Constants ◽

Extraction Constant ◽

Ion Pair ◽

Constant Sequence ◽

Extraction Constants ◽

The Stability ◽

Ether Complex

The distribution of alkali metal picrates between water and polyurethane foam was studied in the presence of dicyclohexyl 18-crown-6 (DCHC-6). The extraction constants and dissociation constants for the ion pair (MCrA) in polyurethane foam were determined. The extraction constant sequence of the alkali metal ions with DCHC-6 is K+ > Rb+ > Cs+ > Na+ and mainly depends on the stability of the alkali metal – crown ether complex.

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