Peng Yong-l
2014
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Journal
Journal of Wuhan Institute of Technology
Abstract
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(1H NMR).1,3-dibromo-2,2-bis(bromomethyl)propane molecular structure was studied by Gaussian 03software 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/6-31Glevel,and the FTIR 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.