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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Jet-Cooled Spectroscopy of ortho-Hydroxycyclohexadienyl Radicals
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Jet-Cooled Spectroscopy of ortho-Hydroxycyclohexadienyl Radicals

机译：邻羟基环己二烯基的喷射冷却光谱

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摘要

The electronic spectra of the ortho-hydroxycyclohexadienyl radical have been observed following the supersonic expansion of the electric discharge products of phenol and water. Hydrogen atoms, split from water, add to the phenol ring at the ortho position, generating syn and anti rotamers with respect to the hydroxyl group. The D-1 - D-0 transitions were recorded by resonance-enhanced multi-photon ionization spectroscopy. The spectrum of each isomer was isolated through hole-burning spectroscopy. The assignment and symmetry of the excited state are evaluated through ab initio calculations and are employed to assign each spectrum. Both rotamers are calculated to have a puckered ring in the excited state, leading to C-1 symmetry. The spectrum of the anti isomer is assigned well using this symmetry; however, the syn isomer is assigned better in the C-s symmetry of the ground state. We use Duschinsky matrices as a tool for the spectroscopist to determine which point group to use when ab initio calculations are ambiguous.
机译：在苯酚和水的放电产物的超声波膨胀之后，已经观察到邻羟基环己二烯基的电子光谱。氢原子，从水中分开，加入邻位位置的酚环，相对于羟基产生SYN和抗旋转式。通过共振增强的多光子电离光谱记录D-1和D-0转变。通过空穴燃烧光谱分离每个异构体的光谱。通过AB Initio计算评估激发状态的分配和对称，并用于分配每个频谱。计算两个转子都是在激发态中具有褶皱环，导致C-1对称性。使用这种对称性分配抗异构体的光谱;然而，SYN异构体在地面的C-S对称中逐渐被分配。我们使用DUSCHINSKY矩阵作为光谱师的工具，以确定当AB INITIO计算模糊时使用哪个点组。

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