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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structural and Vibrational Assignment of p-Methoxyphenethylamine Conformers
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Structural and Vibrational Assignment of p-Methoxyphenethylamine Conformers

机译：对甲氧基苯乙胺构象异构体的结构和振动分配

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摘要

A combined wide range of laser spectroscopic techniques and computational quantum chemistry are used to investigate conformer landscapes of large substituted aromatic molecules. The spectroscopic techniques include laser-induced fluorescence (LIF), high-resolution LIF, resonance-enhanced multiphoton ionization (REMPI) with mass detection, two-color resonance ionization with mass detection (R2PI), laser dispersed emission (DE), and ion-dip hole burning (HB). These techniques are balanced with extensive ab initio DFT calculations at the B3LYP/6-31+G~* and B3LYP/6-311+G~* levels. These methods have been applied to investigate the nine possible conformations of the p-methoxyphenethylamine (MPEA) neurotransmitter molecule. Even when all the spectroscopic techniques play important roles, two color ionization energy (IE) threshold determinations have proven to be especially useful in the study. The gauche and anti conformers exhibit different ionization energy values, and even the amino hydrogen orientation influences their energies. The results allow the unequivocal identification of seven conformer structures which are further confirmed by the assignment of their vibrational spectra. A discussion on the intramolecular interactions, including the N-H…π hydrogen bonding correlation with the molecular stability in the light of the theoretical and experimental results, is also presented.
机译：广泛使用的激光光谱技术和计算量子化学相结合，用于研究大取代芳族分子的构象图。光谱技术包括激光诱导荧光（LIF），高分辨率LIF，带质量检测的共振增强多光子电离（REMPI），带质量检测的双色共振电离（R2PI），激光分散发射（DE）和离子-浸孔燃烧（HB）。这些技术与B3LYP / 6-31 + G〜*和B3LYP / 6-311 + G〜*级别的从头算DFT计算相平衡。这些方法已用于研究对甲氧基苯乙胺（MPEA）神经递质分子的九种可能的构象。即使所有的光谱技术都起着重要的作用，两种色电离能（IE）阈值确定也已被证明在研究中特别有用。薄纱和反构象异构体表现出不同的电离能值，甚至氨基氢的取向也会影响它们的能量。结果使得可以清楚地鉴定出七个构象结构，这些结构通过其振动光谱的分配得到进一步证实。根据理论和实验结果，讨论了分子内相互作用，包括N-H…π氢键与分子稳定性的关系。

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