Reduction of nitrated phenols: A method to predict half-wave-potentials of nitrated phenols with molecular modeling

A. Hauk; H. Richartz; K. W. Schramm; H. Fiedler

doi:10.1016/0045-6535(90)90162-M

Reduction of nitrated phenols: A method to predict half-wave-potentials of nitrated phenols with molecular modeling

A. Hauk, H. Richartz, K. W. Schramm, H. Fiedler

Universität Bayreuth

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

2 Scopus citations

Abstract

The redox stability of 13 nitrated phenols was investigated using polarographic measured half-wave-potentials. These half-wave-potentials were compared with data from a semi-empirical quantum mechanic computer model. A good correlation was found between LUMO energy and the half-wave-potential for phenols, but for phenolates the correlation coefficient was lower, even when a multivariate regression model was used.

Original language	English
Pages (from-to)	717-728
Number of pages	12
Journal	Chemosphere
Volume	20
Issue number	6
DOIs	https://doi.org/10.1016/0045-6535(90)90162-M
State	Published - 1990
Externally published	Yes

Keywords

Polarography
frontier orbital
half-wave-potential
semi-empirical quantum mechanic model

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10.1016/0045-6535(90)90162-M

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title = "Reduction of nitrated phenols: A method to predict half-wave-potentials of nitrated phenols with molecular modeling",

abstract = "The redox stability of 13 nitrated phenols was investigated using polarographic measured half-wave-potentials. These half-wave-potentials were compared with data from a semi-empirical quantum mechanic computer model. A good correlation was found between LUMO energy and the half-wave-potential for phenols, but for phenolates the correlation coefficient was lower, even when a multivariate regression model was used.",

keywords = "Polarography, frontier orbital, half-wave-potential, semi-empirical quantum mechanic model",

author = "A. Hauk and H. Richartz and Schramm, {K. W.} and H. Fiedler",

year = "1990",

doi = "10.1016/0045-6535(90)90162-M",

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journal = "Chemosphere",

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T1 - Reduction of nitrated phenols

T2 - A method to predict half-wave-potentials of nitrated phenols with molecular modeling

AU - Hauk, A.

AU - Richartz, H.

AU - Schramm, K. W.

AU - Fiedler, H.

PY - 1990

Y1 - 1990

N2 - The redox stability of 13 nitrated phenols was investigated using polarographic measured half-wave-potentials. These half-wave-potentials were compared with data from a semi-empirical quantum mechanic computer model. A good correlation was found between LUMO energy and the half-wave-potential for phenols, but for phenolates the correlation coefficient was lower, even when a multivariate regression model was used.

AB - The redox stability of 13 nitrated phenols was investigated using polarographic measured half-wave-potentials. These half-wave-potentials were compared with data from a semi-empirical quantum mechanic computer model. A good correlation was found between LUMO energy and the half-wave-potential for phenols, but for phenolates the correlation coefficient was lower, even when a multivariate regression model was used.

KW - Polarography

KW - frontier orbital

KW - half-wave-potential

KW - semi-empirical quantum mechanic model

UR - http://www.scopus.com/inward/record.url?scp=0025369421&partnerID=8YFLogxK

U2 - 10.1016/0045-6535(90)90162-M

DO - 10.1016/0045-6535(90)90162-M

M3 - Article

AN - SCOPUS:0025369421

SN - 0045-6535

VL - 20

SP - 717

EP - 728

JO - Chemosphere

JF - Chemosphere

IS - 6

ER -

Reduction of nitrated phenols: A method to predict half-wave-potentials of nitrated phenols with molecular modeling

Abstract

Keywords

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