The glass transition temperature (Tg) is a key property that dictates the applicability of conjugated polymers. The Tg demarks the transition into a brittle glassy state, making its accurate prediction for conjugated polymers crucial for the design of soft, stretchable, or flexible electronics. Here we show that a single adjustable parameter can be used to build a relationship between the Tg and the molecular structure of 32 semiflexible (mostly conjugated) polymers that differ drastically in aromatic backbone and alkyl side chain chemistry. An effective mobility value, ζ, is calculated using an assigned atomic mobility value within each repeat unit. The only adjustable parameter in the calculation of ζ is the ratio of mobility between conjugated and non-conjugated atoms. We show that ζ correlates strongly to the Tg, and that this simple method predicts the Tg with a root-mean-square error of 13 °C for conjugated polymers with alkyl side chains.

中文翻译：

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玻璃化转变温度来自共轭聚合物的化学结构。

玻璃化转变温度（Tg）是决定共轭聚合物的适用性的关键特性。Tg标志着向脆性玻璃态的转变，因此对共轭聚合物的准确预测对于设计柔软，可拉伸或柔性电子产品至关重要。在这里，我们显示了一个可调整的参数可用于建立Tg与32种半柔性（主要是共轭的）聚合物的分子结构之间的关系，这些聚合物在芳族主链和烷基侧链化学上有很大不同。使用每个重复单元内分配的原子迁移率值计算有效迁移率值ζ。ζ的计算中唯一可调整的参数是共轭原子和非共轭原子之间的迁移率之比。我们证明ζ与Tg密切相关，