1,3-二溴-2,2-二(溴甲基)丙烷的量子化学

Quantum chemisty of pentaerythrityl tetrabromide

以季戊四醇和苯磺酰氯、溴化钠为原料通过两步法合成1,3-二溴-2,2-二(溴甲基)丙烷,并对产物结构进行红外光谱(FI-IR)与核磁共振(1H NMR)表征.利用Gaussian03软件在量子化学层面上对1,3-二溴-2,2-二(溴甲基)丙烷进行分析.采用密度泛函理论,在B3LYP/6-31G水平上对1,3-二溴-2,2-二(溴甲基)丙烷进行几何构型优化,再进行FI-IR与1HNMR的理论计算.研究表明1,3-二溴-2,2-二(溴甲基)丙烷分子在优化状态下是空间四取向的且趋向于中心对称结构,分子中C—Br的键级较低,活性较大.FI-IR与1HNMR理论图谱的结果与实验值基本一致.

Pentaerythritol and benzenesulfonyl chloride,sodium bromide were used as raw materials to prepare 1,3-dibromo-2,2-bis（bromomethyl）propane through a method of two steps.The structure of the product was characterized by infrared spectra （FT-IR） and 1H-nuclear magnetic resonance （1 H NMR）.1,3-dibromo-2,2-bis （bromomethyl） propane molecular structure was studied by Gaussian 03 software at quantum chemistry level.The geometric configuzation of 1,3-dibromo-2,2-bis（bromomethyl） propane molecular was optimized by density functional theory at B3LYP/6-31G level,and the FT-IR spectrum and 1H NMR spectrum of the molecular were theoretically calculated.The results show that the optimal molecular structure is four spatial orientation and central symmetry,in which C-Br has a lower bond order and higher activity.The theoretical values of FT-IR spectrum and 1H NMR spectrum are consistent with experimental values.