Renato R. Contreras, Luis Padilla, J.S. Gomez-Jeria and Arie J. Aizman, a theoretical study of solvent effects on the relative thermodynamic stabilities of the allyl+/F− and allyl−/Li+ ion pairs in polar media

Twisting of the NMe2 group in p-N,N-dimethylaminobenzonitrile (DMABN) was investigated using AM1 semiempirical method with configuration interaction. Effect of polar media was considered by placing + and - charge centers ("sparkles") at appropriate places opposite the molecule. Optimized ground state geometry of DMABN is slightly twisted with the lowest vertical excited state of 1B character. As the polarity of media increases and/or the - NMe2 group twists, the symmetric 1A excited state having considerable charge separation becomes energetically favorable. Anomalous long-wavelength emission of DMABN comes from this state.

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A Theoretical Study of Stationary Structures for the Addition of Azide Anion to Tetrofuranosides: Modeling the Kinetic and Thermodynamic Controls by Solvent Effects

The Journal of Physical Chemistry ◽

10.1021/j100079a012 ◽

1994 ◽

Vol 98 (28) ◽

pp. 6955-6960 ◽

Cited By ~ 13

Author(s):

J. Andres ◽

S. Bohm ◽

V. Moliner ◽

E. Silla ◽

I. Tunon

Keyword(s):

Solvent Effects ◽

Theoretical Study ◽

Azide Anion

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Theoretical Study of the Substituent and Solvent Effects on the Reaction Enthalpies of the Antioxidant Mechanisms of Tyrosol Derivatives

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20120265 ◽

2013 ◽

Vol 86 (4) ◽

pp. 497-509 ◽

Cited By ~ 5

Author(s):

Meysam Najafi ◽

Mohammad Najafi ◽

Houshang Najafi

Keyword(s):

Solvent Effects ◽

Theoretical Study ◽

Antioxidant Mechanisms

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Theoretical study of solvent effects on the decomposition of formic acid over a Co(111) surface

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.08.022 ◽

2017 ◽

Vol 42 (39) ◽

pp. 24726-24736 ◽

Cited By ~ 8

Author(s):

Xinbao Li ◽

Yingying Zhu ◽

Geng Chen ◽

Guohua Yang ◽

Zan Wu ◽

...

Keyword(s):

Formic Acid ◽

Solvent Effects ◽

Theoretical Study

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Ions, ion pairs and inverse micelles in non-polar media

Current Opinion in Colloid & Interface Science ◽

10.1016/j.cocis.2013.02.004 ◽

2013 ◽

Vol 18 (2) ◽

pp. 93-115 ◽

Cited By ~ 43

Author(s):

Andrei Dukhin ◽

Sean Parlia

Keyword(s):

Ion Pairs ◽

Inverse Micelles ◽

Polar Media

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Solvent effects on the geometry, electronic structure, and bonding style of Zn(N 5 ) 2 : A theoretical study

Journal of the Chinese Chemical Society ◽

10.1002/jccs.201900205 ◽

2019 ◽

Vol 67 (2) ◽

pp. 235-241 ◽

Cited By ~ 1

Author(s):

Zhiyuan Ding ◽

Pin Gao ◽

Ming Lu ◽

Guixiang Wang ◽

Xuedong Gong

Keyword(s):

Electronic Structure ◽

Solvent Effects ◽

Theoretical Study ◽

Structure And Bonding

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Ionic transport in highly concentrated lithium bis(fluorosulfonyl)amide electrolytes with keto ester solvents: structural implications for ion hopping conduction in liquid electrolytes

Physical Chemistry Chemical Physics ◽

10.1039/c9cp00425d ◽

2019 ◽

Vol 21 (9) ◽

pp. 5097-5105 ◽

Cited By ~ 6

Author(s):

Shinji Kondou ◽

Morgan L. Thomas ◽

Toshihiko Mandai ◽

Kazuhide Ueno ◽

Kaoru Dokko ◽

...

Keyword(s):

Ion Transport ◽

Ion Pairs ◽

Ionic Transport ◽

Hopping Conduction ◽

Keto Ester ◽

Liquid Electrolytes ◽

Li Ion

The hopping/exchange-dominated Li ion transport is attributed to liquid electrolytes with solvent-bridged, chain-like Li ion coordination and aggregated ion pairs.

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