Solute-dependent solvent force constants for ion pairs and neutral pairs in a polar solvent

Emily A. Carter; James T. Hynes

doi:10.1021/j100343a002

Solute-dependent solvent force constants for ion pairs and neutral pairs in a polar solvent

Emily A. Carter, James T. Hynes

Research output: Contribution to journal › Article › peer-review

198 Scopus citations

Abstract

The solvent force constants k characterizing the fluctuations of a polar solvent in the presence of a solute ion pair A⁺B^- and a neutral pair AB are determined by molecular dynamics simulation. The origin of the observed difference in the k values and the consequences for electron-transfer rate-reaction free energy gap behavior are discussed.

Original language	English (US)
Pages (from-to)	2184-2187
Number of pages	4
Journal	Journal of physical chemistry
Volume	93
Issue number	6
DOIs	https://doi.org/10.1021/j100343a002
State	Published - 1989
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Engineering
Physical and Theoretical Chemistry

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10.1021/j100343a002

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title = "Solute-dependent solvent force constants for ion pairs and neutral pairs in a polar solvent",

abstract = "The solvent force constants k characterizing the fluctuations of a polar solvent in the presence of a solute ion pair A+B- and a neutral pair AB are determined by molecular dynamics simulation. The origin of the observed difference in the k values and the consequences for electron-transfer rate-reaction free energy gap behavior are discussed.",

author = "Carter, {Emily A.} and Hynes, {James T.}",

year = "1989",

doi = "10.1021/j100343a002",

language = "English (US)",

volume = "93",

pages = "2184--2187",

journal = "Journal of physical chemistry",

issn = "0022-3654",

publisher = "American Chemical Society",

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T1 - Solute-dependent solvent force constants for ion pairs and neutral pairs in a polar solvent

AU - Carter, Emily A.

AU - Hynes, James T.

PY - 1989

Y1 - 1989

N2 - The solvent force constants k characterizing the fluctuations of a polar solvent in the presence of a solute ion pair A+B- and a neutral pair AB are determined by molecular dynamics simulation. The origin of the observed difference in the k values and the consequences for electron-transfer rate-reaction free energy gap behavior are discussed.

AB - The solvent force constants k characterizing the fluctuations of a polar solvent in the presence of a solute ion pair A+B- and a neutral pair AB are determined by molecular dynamics simulation. The origin of the observed difference in the k values and the consequences for electron-transfer rate-reaction free energy gap behavior are discussed.

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U2 - 10.1021/j100343a002

DO - 10.1021/j100343a002

M3 - Article

AN - SCOPUS:33845184937

SN - 0022-3654

VL - 93

SP - 2184

EP - 2187

JO - Journal of physical chemistry

JF - Journal of physical chemistry

IS - 6

ER -

Solute-dependent solvent force constants for ion pairs and neutral pairs in a polar solvent

Abstract

All Science Journal Classification (ASJC) codes

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