Conformation of the Dipeptide Cyclo_L-Pro-L-Pro) Monitored by the Nuclear Magnetic Resonance and Raman Optical Activity Spectra. Experimental and ab Initio Computational Study

Petr Bour; Vladimir Sychrovsky; Petr Malon; Jana Hanzlikova; Vladimir Baumruk; Jan Pospisek; Milos Budesinsky

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Conformation of the Dipeptide Cyclo_L-Pro-L-Pro) Monitored by the Nuclear Magnetic Resonance and Raman Optical Activity Spectra. Experimental and ab Initio Computational Study

机译：通过核磁共振和拉曼光学活性谱监测的二肽Cyclo_L-Pro-L-Pro的构象。实验和从头算计算研究

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Nuclear magnetic resonance (NMR) and Raman optical activity (ROA) spectra of the cyclic dipeptide were measured and analyzed with respect to their ability to sense molecular structure and conformation. Data obtained by both techniques were simulated using ab initio quantum mechanical computations. Calculated chemical shifts, hydrogen-hydrogen spin-spin coupling constants and ROA intensities agreed well with the experimental values. The spin-sin NMR coupling constants were found to be most suitable for estimating of the conformational ratio. The ROA intensities provided additional information about the absolute configuration. The relation of the NMR chemical shifts to molecular structure was obscured by the solvent effect. The experimental results and calculated relative conformer energies suggest that equilibrium of three conformations takes place in the solution at the room temperature with a prevalence (～80%) of the conformation present in the crystalling state.

机译：测量并分析了环状二肽的核磁共振（NMR）和拉曼光学活性（ROA）光谱，以了解其感知分子结构和构象的能力。通过从头算起的量子力学计算来模拟通过这两种技术获得的数据。计算的化学位移，氢-氢自旋-自旋偶合常数和ROA强度与实验值非常吻合。发现自旋核磁共振偶合常数最适合于估计构象比。 ROA强度提供了有关绝对配置的其他信息。溶剂效应掩盖了NMR化学位移与分子结构的关系。实验结果和计算出的相对构象能量表明，在室温下，溶液中发生了三种构象的平衡，结晶态的构象普遍存在（〜80％）。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2002年第32期|共7页
作者
Petr Bour; Vladimir Sychrovsky; Petr Malon; Jana Hanzlikova; Vladimir Baumruk; Jan Pospisek; Milos Budesinsky;
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中图分类物理化学（理论化学）、化学物理学;
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1. Conformation of the Dipeptide Cyclo_L-Pro-L-Pro) Monitored by the Nuclear Magnetic Resonance and Raman Optical Activity Spectra. Experimental and ab Initio Computational Study [J] . Petr Bour, Vladimir Sychrovsky, Petr Malon, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第32期

机译：通过核磁共振和拉曼光学活性谱监测的二肽Cyclo_L-Pro-L-Pro的构象。实验和从头算计算研究
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Conformation of the Dipeptide Cyclo_L-Pro-L-Pro) Monitored by the Nuclear Magnetic Resonance and Raman Optical Activity Spectra. Experimental and ab Initio Computational Study

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