In this present work, the title compounds 2-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) phenoxy)methyl)benzonitrile (A) and N-(3-bromobenzyl)-4-(4,4,5,5-tetramethyl-1,3,2 -dioxaborolan-2-yl)aniline (B) were synthesized and their structure were characterized by spectroscopy (FT-IR, ¹H NMR, ¹³C NMR and MS). The single crystals of the title compounds were confirmed by X-ray diffraction, and the optimized molecular crystal structures were determined based on DFT calculations using B3LYP/6–311 G (2d, p) basis set, which were compared with the X-ray diffraction. The results of the conformation analysis indicated that the molecular structure optimized by DFT were consistent with the crystal structure determined by X-ray single crystal diffraction. DFT and TD-DFT calculations at B3LYP/6-311G (2d, p) level of theory were performed for comparative analysis of spectroscopic data (UV-Visible, ¹³C NMR), geometrical parameters, MEP, FMO and NBO analysis. Furthermore, reliable vibrational assignments which have been made on the basis of characteristic vibratinonal absorption bands of the title compounds.

在本工作中，标题化合物2-（（4-（4,4,5,5-四甲基-1,3,2-二氧杂硼硼烷-2-基）苯氧基）甲基）苄腈（A）和N-（3合成了-溴苄基）-4-（4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基）苯胺（B），并通过光谱（FT-IR，¹ H NMR ）对其结构进行了表征，¹³NMR和MS）。通过X射线衍射确认标题化合物的单晶，并基于B3LYP / 6–311 G（2d，p）基集的DFT计算确定最佳分子晶体结构，并将其与X射线进行比较衍射。构象分析的结果表明，通过DFT优化的分子结构与通过X射线单晶衍射确定的晶体结构一致。进行了B3LYP / 6-311G（2d，p）理论水平的DFT和TD-DFT计算，以比较分析光谱数据（UV-Visible，¹³ C NMR），几何参数，MEP，FMO和NBO分析。此外，已经基于标题化合物的特征性振动吸收带进行了可靠的振动分配。