Study of the Rotational Barrier in the Hindered Bisphenoxyl A Radical

Christine M.R.Clancy; Malcolm D.E.Forbes

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Study of the Rotational Barrier in the Hindered Bisphenoxyl A Radical

机译：受阻双苯氧基A自由基的旋转势垒研究

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The bulky para substituent of bisphenol A (1) restricts rotation around the C4-C7 bond in the phenol, phenoxide, and phenoxyl radical. This hindered rotation is responsible for modulation of the hyperfine interaction between the unpaired electron and the meta protons on the phenoxyl ring.. The modulation manifests itself in the time-resolved electron paramagnetic resonance (TREPR) spectrum of the bisphenol A phenoxyl radical as selective broadening of certain transitions. Line widths of the broadened transitions of the bisphenoxyl A TREPR spectrum at different temperatures were obtained by simulation of the TREPR spectra, and an energy barrier of 6.2 +- 1 kcal mol~(-1) for this rotation was estimated using a simple two-state model for rotation around the C4-C7 bond.

机译：双酚A（1）的庞大对位取代基限制了酚，酚盐和苯氧基自由基中C4-C7键的旋转。这种受阻的旋转负责调节未配对电子与苯氧基环上的质子之间的超精细相互作用。这种调节表现在双酚A苯氧基自由基的时间分辨电子顺磁共振（TREPR）光谱中，表现为选择性拓宽某些过渡。通过模拟TREPR光谱获得了在不同温度下双苯酚A TREPR光谱的宽跃迁的线宽，并使用简单的两步法估算了该旋转的能量垒为6.2 +1 kcal mol〜（-1）。绕C4-C7键旋转的状态模型。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第43期|共4页
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Christine M.R.Clancy; Malcolm D.E.Forbes;
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中图分类物理化学（理论化学）、化学物理学;
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机译：受阻双苯氧基A自由基的旋转势垒研究
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Study of the Rotational Barrier in the Hindered Bisphenoxyl A Radical

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