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The substituent effect on the structure and property of zinc dialkyldithiophosphates (ZDDPs) have been investigated by DFT calculations. More than ten kinds of substituents including alkyl and aryl groups were chosen for assembling more than twenty ZDDPs. The structural features, thermal decomposition of ZDDP and the hydrolysis of alkaline tetranuclear zinc molecules with various alkyl and aryl substituents...
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