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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Broadband Microwave Spectroscopy of 2-Furanyloxy Radical: Primary Pyrolysis Product of the Second-Generation Biofuel 2-Methoxyfuran
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Broadband Microwave Spectroscopy of 2-Furanyloxy Radical: Primary Pyrolysis Product of the Second-Generation Biofuel 2-Methoxyfuran

机译：2-呋喃基氧基自由基的宽带微波谱：二代生物燃料2-甲氧基呋喃的原发性热解产物

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摘要

Broadband microwave spectra over the 2-18 GHz range have been recorded for the resonance-stabilized 2-furanyloxy radical, formed in the first step of pyrolysis of the second-generation biofuel 2-methoxyfuran by methyl loss. Using a flash pyrolysis source attached to a pulsed valve, a 0.7% mixture of 2-methoxyfuran in argon was pyrolyzed at a series of temperatures ranging from 300 to 1600 K. Subsequent cooling in a supersonic expansion produced rotational temperatures of similar to 2 K in the interrogation region. Using chirped-pulse Fourier transform microwave (CP-FTMW) methods, combined with strong-field coherence breaking (SFCB), a set of transitions due to the radical were identified and assigned. The experimental rotational constants (A = 8897.732(93), B = 4019.946(24), C = 2770.321(84)), centrifugal distortion constants, and spin-rotation coupling constants have been determined for the radical and compared with ab initio predictions at the CCSD(T) level of theory. Compared to the 2-methoxyfuran precursor, the 2-furanyloxy radical has allylic C-C bond lengths intermediate between single and double bonds, a shortened C(5)-O(6) bond characteristic of partial double-bond character, and an O(1)-C(5)-O(6) bond angle of 121 degrees, which resembles the O-C-O angle of an ester. Atomic spin densities extracted from the calculations confirm that the 2-furanyloxy radical is best viewed as a carbon-centered allylic lactone radical, with 80% of the spin density on the two allylic carbons and 20% on the pendant O(6) atom.
机译：已经记录了2-18GHz范围内的宽带微波光谱用于共振稳定的2-呋喃氧基自由基，在通过甲基损失通过甲基损失热解的第一步骤中形成的第二代生物燃料2-甲氧基呋喃。使用附着在脉冲阀上的闪热分解源，在氩气中的0.7％的2-甲氧基呋喃混合物在300至1600k的一系列温度下热解。随后在超音速膨胀中的冷却产生的旋转温度与2 k相似的旋转温度询问区域。使用啁啾脉冲傅立叶变换微波（CP-FTMW）方法，结合强场相干断裂（SFCB），识别并分配了由于自由基引起的一组转换。实验旋转常数（a = 8897.732（93），b = 4019.946（24），C = 2770.321（84），离心失真常数和旋转旋转耦合常数已经针对激进，并与AB Initio预测相比CCSD（T）理论水平。与2-甲氧基呋喃前体相比，2-呋喃氧基自由基具有单键和双键之间的烯丙基CC键合长度，缩短的C（5）-O（6）部分双键特征和O（1 ）-C（5）-O（6）键角121度，类似于酯的OCO角度。从计算中提取的原子旋转密度证实，2-呋喃氧基自由基最佳地被视为碳中心的烯丙基内酯自由基，在两个烯丙基碳碳上的80％的旋转密度和20％的悬浮液O（6）原子上。

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