Proton dynamics in a tropolone crystal was studied by 2D quantization of nuclear motions using Born-Oppenheimer molecular dynamics. This study presents the characteristics of the conjugated system of O-H stretching vibrations in the tropolone crystal. The MD simulations elucidate the presence of a pseudo-cyclic dimer structure in the crystal phase. The results obtained herein were compared with the IR spectroscopic data for the tropolone crystal. The skeleton and butterfly motions of the seven carbon rings strongly influence the strength of the hydrogen bonds in the cyclic dimers and are extensively discussed in this paper.

中文翻译：

---

Born-Oppenheimer分子模拟研究晶体对pol酮的质子动力学

通过使用Born-Oppenheimer分子动力学对核运动进行2D量化研究，研究了Tropolone晶体中的质子动力学。这项研究提出了在伸缩胶晶体中OH拉伸振动的共轭体系的特征。MD模拟阐明了在结晶相中伪循环二聚体结构的存在。将此处获得的结果与对pol酮晶体的红外光谱数据进行比较。七个碳环的骨架和蝴蝶运动强烈影响环状二聚体中氢键的强度，本文对此进行了广泛讨论。