REDUCTION OF NITRATED PHENOLS - A METHOD TO PREDICT HALF-WAVE-POTENTIALS OF NITRATED PHENOLS WITH MOLECULAR MODELING

被引：2

作者：

HAUK, A

RICHARTZ, H

SCHRAMM, KW

FIEDLER, H

机构：

来源：

CHEMOSPHERE | 1990年 / 20卷 / 06期

关键词：

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

D O I：

10.1016/0045-6535(90)90162-M

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

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. © 1990.

引用

页码：717 / 728

页数：12

共 12 条

[1] Diagnostic ratio of nitrated phenols as a new method for the identification of pollution emission sources
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[2] Observations and Modeling of Gaseous Nitrated Phenols in Urban Beijing: Insights From Seasonal Comparison and Budget Analysis
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[3] Nitrated Phenols and PM2.5 Reduction of High-Sodium Coal Combustion by Diatomite Addition in a Typical Residential Stove
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[4] CONNECTION BETWEEN HALF-WAVE POTENTIALS OF ELECTROOXIDATION OF SUBSTITUTED PHENOLS AND THEIR EFFECTIVENESS AS PENTAPLAST ANTIOXIDANTS
KHINKIS, SS
VODZINSK.YV
VASILEVA, AA
MATVEEVA, EN
EMELYANO.AT
ZHURNAL PRIKLADNOI KHIMII, 1971, 44 (09) : 2112 - +
[5] A simple method of evaluation of the half-wave reduction potentials
Turek, AM
Nowak, P
BULLETIN OF THE POLISH ACADEMY OF SCIENCES-CHEMISTRY, 1997, 45 (02): : 121 - 127
[6] An indirect method of studying the oxidation-reduction potentials of unstable systems, including those from the phenols and amines
Fieser, LF
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1930, 52 : 5204 - 5241
[7] POLAROGRAPHIC HALF-WAVE REDUCTION POTENTIALS OF VINYL COMPOUNDS AND THEIR MOLECULAR ORBITAL COMPUTATION
FUENO, T
ASADA, K
MOROKUMA, K
FURUKAWA, J
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1959, 32 (09) : 1003 - 1004
[8] HALF-WAVE POTENTIALS OF LINEAR CONJUGATED POLYENIC HYDROCARBONS - EXAMINATION BY MEANS OF MOLECULAR ORBITAL METHOD
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JOURNAL OF GENERAL CHEMISTRY USSR, 1970, 40 (02): : 249 - &
[9] MOLECULAR AND ELECTRONIC-STRUCTURE OF HETEROPOLYCOMPLEXES .1. CORRELATION OF ELECTRON TRANSITIONS OF HETEROPOLYANIONS WITH HALF-WAVE POTENTIALS OF REDUCTION
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BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1975, 24 (03): : 429 - 431
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MARTYUSHINA, NV
MIKHAILOVA, TA
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ZHURNAL ORGANICHESKOI KHIMII, 1977, 13 (06): : 1262 - 1269

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