Abstract

1,1-Diisopropyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea was given by two-steps method, then the single crystal was measured by using X-ray diffraction. According to density functional theory (DFT) by using the 6-311 ± G (2d, p) basis set, the optimized structure of the molecule was calculated with the B3LYP method, then the calculated value was compared with the value of X-ray diffraction. The analysis of optimized conformation by DFT indicated that the crystal structure was consistent with single crystal by X-ray diffraction. Finally, DFT was used to study the molecular electrostatic potential and frontier molecular orbitals of the title compound, which revealed its physicochemical properties.

摘要

通过两步法得到1,1-二异丙基-3-(4-(4,4,5,5-四甲基-1,3,2-二氧硼杂硼烷-2-基)苯基)脲，然后得到单晶通过使用X射线衍射测量。根据密度泛函理论（DFT），采用6-311±G（2d，p）基组，采用B3LYP方法计算出分子的优化结构，并将计算值与X射线值进行比较衍射。通过DFT分析优化构象，X射线衍射表明晶体结构与单晶一致。最后，利用DFT研究了标题化合物的分子静电势和前沿分子轨道，揭示了其理化性质。