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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vibrational Signatures of Conformer-Specific Intramolecular Interactions in Protonated Tryptophan
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Vibrational Signatures of Conformer-Specific Intramolecular Interactions in Protonated Tryptophan

机译：质子化色氨酸中特定于异构体分子内相互作用的振动信号。

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摘要

Because of both experimental and computational challenges, protonated tryptophan has remained the last aromatic amino acid for which the intrinsic structures of low-energy conformers have not been unambiguously solved. The IR-IR UV hole-burning spectroscopy technique has been applied to overcome the limitations of the commonly used IR-UV double resonance technique and to measure conformer-specific vibrational spectra of TrpH(+), cooled to T = 10 K. Anharmonic ab initio vibrational spectroscopy simulations unambiguously assign the dominant conformers to the two lowest-energy geometries from benchmark coupled-cluster structure computations. The match between experimental and ab initio spectra provides an unbiased validation of the calculated structures of the two experimentally observed conformers of this benchmark ion. Furthermore, the vibrational spectra provide conformer-specific signatures of the stabilizing interactions, including hydrogen bonding and an intramolecular cation-pi interaction.
机译：由于实验和计算方面的挑战，质子化的色氨酸一直是最后一个芳香族氨基酸，其低能构象异构体的内在结构尚未得到明确解决。 IR-IR UV空穴燃烧光谱技术已被应用来克服常用的IR-UV双共振技术的局限性，并测量冷却至T = 10 K的TrpH（+）的构象异构体振动光谱。初始振动光谱模拟明确地将基准构象簇结构计算中的主要构象异构体分配给了两个最低能量的几何构型。实验光谱和从头算光谱之间的匹配为该基准离子的两个实验观察到的构象异构体的计算结构提供了无偏验证。此外，振动光谱提供稳定相互作用的构象异构体特有的特征，包括氢键和分子内阳离子-π相互作用。

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