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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Conformational analysis of octopamine and synephrine in the gas phase
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Conformational analysis of octopamine and synephrine in the gas phase

机译：气相中章鱼胺和辛弗林的构象分析

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摘要

Four and six conformers of the neurotransmitters octopamine and synephrine, respectively, have been identified in the gas phase using a laser ablation device in combination with a molecular-beam Fourier transform microwave spectrometer operating in the 4-10 GHz frequency range. The identification of all of the conformers was based on a comparison of the experimental rotational and ~(14)N quadrupole coupling constants with those predicted by ab initio calculations, as well as the relative values of their electric dipole moment components. The conformational preferences have been rationalized in terms of the various intramolecular forces operating in the different conformers of the studied molecules. All observed species are characterized by an intramolecular hydrogen bond of the type O-H?N established in the side chain of the neurotransmitters, which adopts an extended disposition in their most stable forms. For conformers with a folded side chain, an extra N-H?π hydrogen-bond-type interaction is established between the amino group and the π system of the aromatic ring.
机译：使用激光消融装置结合在4-10 GHz频率范围内运行的分子束傅里叶变换微波光谱仪，已在气相中分别鉴定出神经递质章鱼胺和辛弗林的四个和六个构象异构体。对所有构象异构体的鉴定是基于将实验旋转和〜（14）N四极偶合常数与从头算得到的预测常数以及它们的电偶极矩分量的相对值进行比较。根据在所研究分子的不同构象异构体中起作用的各种分子内力，已经对构象偏好进行了合理化。所有观察到的物种都以在神经递质的侧链中建立的O-H→N型分子内氢键为特征，该氢键以最稳定的形式采取扩展的处置方式。对于具有折叠的侧链的构象异构体，在氨基和芳环的π系统之间建立了额外的N-H 2π氢键型相互作用。

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