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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >X-ray Absorption Near-Edge Structure Spectroscopy of a Stable 6-Oxoverdazyl Radical and Its Diamagnetic Precursor
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X-ray Absorption Near-Edge Structure Spectroscopy of a Stable 6-Oxoverdazyl Radical and Its Diamagnetic Precursor

机译：X射线吸收近边缘结构光谱稳定的6-牛津基根及其抗磁前体

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摘要

The electronic structure of 1,3,5-triphenyl-6-oxoverdazyl, a heteroatom-rich stable organic radical, and its diamagnetic 1,3,5-triphenyl-6-oxotetrazane precursor are probed a. using X-ray absorption near-edge structure (XANES) spectroscopy. The N K-edge XANES spectra of the 6-oxoverdazyl radical contain strong N 1s - pi* resonances for each set of equivalent nitrogen atoms. The fact that these resonances are absent from the analogous spectra of the 6-oxotetrazane, whereas the O K-edge and C K-edge XANES spectra of both species are very similar, demonstrates that the unpaired electron of the radical is localized primarily on the N atoms of the 6-oxoverdazyl heterocycle. The O K-edge XANES spectra of both species contain strong O 1s - pi* (C=O) peaks, but the peak of the radical is red-shifted by 0.5 eV relative to that of the 6-oxotetrazane, which indicates that the C=O bond in the radical is part of a larger pi-conjugated system. The proposed interpretations of the XANES spectra are aided by density-functional calculations.
机译：探测A.探测器1,3,5-三苯基-6-牛津二氧乙基，富含杂原子稳定的有机自由基及其二滴四氧烷前体。使用X射线吸收近边缘结构（Xanes）光谱。 6牛津三嗪基团的N k边缘Xanes光谱含有强N 1s - ＆每组等效氮原子的PI *共振。这些共振不存在于6-牛锡中的类似光谱，而两个物种的o k边缘和c k边缘X烷基锭谱非常相似，表明自由基的未配对是主要的N氧化丁嗪杂环的N原子。两种物种的O K-Edge Xanes谱含有强o 1s - ＆ pi *（c = o）峰，但自由基的峰值相对于6-牛氧丁烷的峰值乘0.5eV，这表明基团中的c = o键是较大的pi缀合的一部分系统。 XANES Spectra的提出解释是辅助密度功能计算的。

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