On NMR prediction of the antioxidant effectiveness of heterocyclic nitrogen compounds and substituted amines in styrene-butadiene rubber

被引：3
|
作者：
Puskarova, Ingrid [1 ]
Cibulkova, Zuzana [1 ]
Breza, Martin [1 ]
机构：
[1] Slovak Tech Univ, Dept Phys Chem, SK-81237 Bratislava, Slovakia
来源：
POLYMER DEGRADATION AND STABILITY | 2017年 / 144卷
关键词：
DFF geometry optimization; NMR shifts; Antioxidant effectiveness; P-PHENYLENEDIAMINE ANTIOXIDANTS; PERTURBATION-THEORY; CHEMICAL-SHIFTS; DSC; OZONE; DEHYDROGENATION; MIXTURES; RADICALS; 6PPD; DFT;
D O I：
10.1016/j.polymdegradstab.2017.07.027
中图分类号：
O63 [高分子化学（高聚物）];
学科分类号：
070305 ; 080501 ; 081704 ;
摘要：
Structures of 13 heterocyclic nitrogen compounds and substituted tertiary amines were optimized and their NMR shifts were evaluated by B3LYP calculations. The relation between experimental values of Molar Antioxidant Effectiveness (AEM) in styrene-butadiene rubber at various temperatures and calculated NMR chemical shifts of nitrogens and hydrogens bonded to them was investigated. AEM values are negatively affected by additional non-nitrogen heteroatoms. Only the molecules containing nitrogen atoms with NMR chemical shifts under 277 ppm are usable as antioxidants. (C) 2017 Elsevier Ltd. All rights reserved.
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页码：1 / 6
页数：6
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