The crystal structure of [3-(3-bromophenyl)-cis-4,5-dihydroisoxazole-4,5-diyl]bis(methylene)diacetate (BDBD) was determined using X-ray diffraction data. Hirschfeld surface and fingerprint plots were used to locate and analyze the molecular surface. The optimized molecular structures, frontier molecular orbitals, quantum chemical parameters, and NMR chemical shifts of the investigated compound were calculated with DFT at the B3LYP/6-311G(d,p) level of theory. The experimental NMR of the studied compound was measured in deuterochloroform (CDCl₃) solvent, employing tetramethylsilane as an internal standard. It was established that the experimental and simulated ¹H and ¹³C NMR spectra were in good agreement. Vibrational spectrum analysis was carried out by FT-IR spectroscopy in the range 400–4000 cm^–1 for the title molecule. The vibrational frequencies of the investigated compound were calculated with DFT at the B3LYP/6-311G(d,p) level of the theory. The wavenumbers received complete vibrational assignments based on their potential energy distribution. The experimental and simulated FT-IR spectra were in good agreement.

[3-(3-溴苯基)-cis-4,5-dihydroisoxazole-4,5-diyl]bis(methylene)diacetate (BDBD) 的晶体结构使用 X 射线衍射数据确定。Hirschfeld 表面和指纹图用于定位和分析分子表面。在 B3LYP/6-311G(d,p) 理论水平上，使用 DFT 计算了所研究化合物的优化分子结构、前沿分子轨道、量子化学参数和 NMR 化学位移。所研究化合物的实验 NMR 在氘代氯仿 (CDCl ₃ ) 溶剂中测量，使用四甲基硅烷作为内标。实验和模拟¹ H 和¹³C NMR光谱非常一致。通过 FT-IR 光谱在 400–4000 cm ^–1范围内对标题分子进行振动光谱分析。所研究化合物的振动频率是在理论的 B3LYP/6-311G(d,p) 水平上用 DFT 计算的。波数根据其势能分布获得完整的振动分配。实验和模拟的 FT-IR 光谱非常吻合。