A structure-activity relationship (SAR) for predicting rate constants for the reaction of NO3, OH and O3 with monoalkenes and conjugated dienes

被引：33

作者：

King, MD ^{[1
]}

Canosa-Mas, CE ^{[1
]}

Wayne, RP ^{[1
]}

机构：

[1] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 1999年 / 1卷 / 09期

关键词：

D O I：

10.1039/a901193e

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A simple method of predicting rate constants for the reaction between NO3, OH or O-3 and substituted alkenes (monoalkenes and conjugated dienes) has been demonstrated using a simple structure-activity relationship (SAR) based on the structure of the alkene. The SAR is useful in providing an initial estimate of an unknown rate constant for a reaction of an alkene and the important tropospheric oxidants NO3, OH or O-3.

引用

页码：2239 / 2246

页数：8

共 10 条

[1] KINETICS OF THE REACTIONS OF THE NITRATE RADICAL WITH A SERIES OF HALOGENOBUTENES - A STUDY OF THE EFFECT OF SUBSTITUENTS ON THE RATE OF ADDITION OF NO3 TO ALKENES
AIRD, RWS
CANOSAMAS, CE
COOK, DJ
MARSTON, G
MONKS, PS
WAYNE, RP
LJUNGSTROM, E
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1992, 88 (08): : 1093 - 1099
[2] A STRUCTURE-ACTIVITY RELATIONSHIP FOR THE ESTIMATION OF RATE CONSTANTS FOR THE GAS-PHASE REACTIONS OF OH RADICALS WITH ORGANIC-COMPOUNDS
ATKINSON, R
[J]. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 1987, 19 (09) : 799 - 828
[3] Bevington P., 2002, Data Reduction and Error Analysis for the Physical Sciences, V3rd ed.
[4] THE USE OF TRANSITION-STATE THEORY TO EXTRAPOLATE RATE COEFFICIENTS FOR REACTIONS OF OH WITH ALKANES
COHEN, N
[J]. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 1982, 14 (12) : 1339 - 1362
[5] RATE CONSTANTS FOR REACTION OF OH RADICAL WITH SELECTED ALKANES AT 300-K
DARNALL, KR
ATKINSON, R
PITTS, JN
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1978, 82 (14) : 1581 - 1584
[6] FRISCH MJ, 1995, GAUSSIAN 94 REV D 4
[7] HYDROXYL RADICAL KINETICS BY KINETIC SPECTROSCOPY .6. REACTIONS WITH ALKANES IN RANGE 300-500 DEGREES K
GREINER, NR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (03) : 1070 - &
[8] THE CORRELATION OF RATE COEFFICIENTS FOR H-ATOM ABSTRACTION BY HO RADICALS WITH C-H BOND-DISSOCIATION ENTHALPIES
HEICKLEN, J
[J]. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 1981, 13 (07) : 651 - 665
[9] Frontier molecular orbital correlations for predicting rate constants between alkenes and the tropospheric oxidants NO3, OH and O3
King, MD
Canosa-Mas, CE
Wayne, RP
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (09) : 2231 - 2238
[10] ESTIMATION OF HYDROXYL RADICAL REACTION-RATE CONSTANTS FOR GAS-PHASE ORGANIC-COMPOUNDS USING A STRUCTURE-REACTIVITY RELATIONSHIP - AN UPDATE
KWOK, ESC
ATKINSON, R
[J]. ATMOSPHERIC ENVIRONMENT, 1995, 29 (14) : 1685 - 1695

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