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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A REMPI and ZEKE Spectroscopic Study of a Secondary Amide Group in Acetanilide
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A REMPI and ZEKE Spectroscopic Study of a Secondary Amide Group in Acetanilide

机译：乙酰苯胺中仲酰胺基的REMPI和ZEKE光谱研究

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摘要

Vibrationally resolved REMPI and ZEKE spectra of acetanilide are presented with assignments based on CASSCF/cc-pVDZ ab initio calculations and symmetry considerations of different methyl rotor states. ZEKE spectra selectively recorded via intermediate rotor states of a particular symmetry allow us to directly measure the splittings of the Oa_1 and 1e rotor levels in the S_0 state. Methyl group rotational features in the REMPI and ZEKE spectra are assigned from a simulation of methyl internal rotor levels in a one-dimensional model using a periodic V_3-V_6 potential, and barrier heights for methyl group rotation are extracted for the S_0, S_1, and D_0 states. Additional vibrational features corresponding to displacements of the amide group and side-chain are identified and analyzed by comparison to formanilide which was studied previously (Ullrich, S.; et al. Phys. Chem. Chem. Phys. 2001, 3, 5450; Angew. Chem. Int. Ed. 2002, 41, 166).
机译：根据CASSCF / cc-pVDZ从头计算和不同甲基转子状态的对称性考虑，给出了对乙酰苯胺的振动解析REMPI和ZEKE谱，并给出了赋值。通过具有特定对称性的中间转子状态选择性记录的ZEKE光谱使我们能够直接测量S_0状态下Oa_1和1e转子能级的分裂。 REMPI和ZEKE光谱中的甲基旋转特征是通过使用周期性V_3-V_6电势在一维模型中模拟甲基内部转子水平来分配的，并为S_0，S_1和S提取了甲基旋转的势垒高度。 D_0状态。通过与先前研究过的甲酰胺进行比较，鉴定并分析了与酰胺基和侧链位移相对应的其他振动特征（Ullrich，S .; et al.Phys.Chem.Chem.Phys.2001，3，5450; Angew Chem.Int.Ed.2002，41，166）。

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