Application In Synthesis of Pentaerythrityltetrabromide. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: Pentaerythrityltetrabromide, is researched, Molecular C5H8Br4, CAS is 3229-00-3, about Quantum chemisty of pentaerythrityl tetrabromide. Author is Peng, Yong-li; Chen, Bai-guang; Luo, Can; Huang, Zhi-xiong.
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 IR spectra (FT-IR) and 1H-NMR (1H NMR). 1,3-dibromo-2,2-bis (bromomethyl) propane mol. structure was studied by Gaussian 03 software at quantum chem. level. The geometric configuzation of 1,3-dibromo-2,2-bis (bromomethyl) propane mol. was optimized by d. functional theory at B3LYP/6-31G level, and the FTIR spectrum and 1H NMR spectrum of the mol. were theor. calculated The results show that the optimal mol. structure is four spatial orientation and central symmetry, in which C-Br has a lower bond order and higher activity. The theor. values of FT-IR spectrum and 1H NMR spectrum are consistent with exptl. values.
Although many compounds look similar to this compound(3229-00-3)Application In Synthesis of Pentaerythrityltetrabromide, numerous studies have shown that this compound(SMILES:BrCC(CBr)(CBr)CBr), has unique advantages. If you want to know more about similar compounds, you can read my other articles.
Reference:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem