The objective of this study is to evaluate vibrational energy propagation of a C-H stretching signal on unsaturated organic molecules and the effect of saturation in a specific site of those molecules using ab-initio molecular dynamic relaxation simulations. The results show that the inclusion of saturation at a specific site at the double bonded organic chain blockade the protrusion of C-H stretching vibrational energy at this site. As the saturation involves the change from double to single bonding regime, the effect is possibly originated by the loss of electron resonance at this specific site.

中文翻译：

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双键或单键对CH拉伸信号在有机分子中传播的影响。计算研究

这项研究的目的是使用从头开始的分子动力学弛豫模拟来评估CH拉伸信号在不饱和有机分子上的振动能量传播以及这些分子在特定位置的饱和效应。结果表明，在双键有机链的特定位置处包含饱和，阻止了CH在该位置伸展振动能量的突出。由于饱和涉及从双键到单键的变化，因此这种影响可能是由于该特定位点的电子共振损失而引起的。