Abstract

In this work, methyl(tert-butoxycarbonyl)-L-tyrosinate and methyl(2,2,2-trifluoroacetyl)-L-tyrosinate are synthesized, and their structures are confirmed spectroscopically. Single crystals of these compounds are studied by X-ray diffraction. The optimized molecular structure is determined by density functional theory (DFT) calculations using the B3LYP/6-311G(2d,p) basis set, and the structure is compared with the X-ray structure. Conformational analyses reveal that the experimentally obtained and theoretically predicted structures are consistent with each other. In addition, molecular electrostatic potentials and frontier molecular orbitals of the two compounds are studied by DFT to reveal certain physicochemical properties of the compounds.

中文翻译：

---

(叔丁氧基羰基)-L-酪氨酸甲酯和(2,2,2-三氟乙酰基)-L-酪氨酸甲酯的合成、晶体结构、DFT计算和振动性能

摘要

本工作合成了(叔丁氧羰基) -L-酪氨酸甲酯和(2,2,2-三氟乙酰基) -L-酪氨酸甲酯，并通过光谱证实了它们的结构。通过 X 射线衍射研究这些化合物的单晶。优化的分子结构由密度泛函理论 (DFT) 计算确定，使用 B3LYP/6-311G(2 d , p) 基组，并将结构与 X 射线结构进行比较。构象分析表明，实验获得的结构和理论预测的结构彼此一致。此外，通过DFT研究了两种化合物的分子静电势和前沿分子轨道，以揭示化合物的某些物理化学性质。