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[1]彭永利,陈柏光,罗灿,等.1,3二溴2,2二(溴甲基)丙烷的量子化学[J].武汉工程大学学报,2014,(04):27-30.[doi:103969/jissn16742869201404006]
　PENG Yong li,CHEN Bai guang,LUO Can,et al.Quantum chemisty of pentaerythrityl tetrabromide[J].Journal of Wuhan Institute of Technology,2014,(04):27-30.[doi:103969/jissn16742869201404006]
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1,3二溴2,2二(溴甲基)丙烷的量子化学(/HTML)
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《武汉工程大学学报》[ISSN:1674-2869/CN:42-1779/TQ]

卷:
期数:
2014年04期
页码:
27-30
栏目:
化学与化学工程
出版日期:
2014-04-30

文章信息/Info

Title:
Quantum chemisty of pentaerythrityl tetrabromide
文章编号:
16742869(2014)04002704
作者:
彭永利1; 陈柏光1; 罗灿1; 黄志雄2
1. 武汉工程大学材料科学与工程学院,湖北 武汉430074；2.武汉理工大学材料科学与工程学院, 湖北 武汉 430070
Author(s):
PENG Yongli1; CHEN Baiguang1; LUO Can1; HUANG Zhixiong2
1.School of Materials Science and Engineering,Wuhan Institute of Technology,Wuhan 430074,China;2.School of Materials Science and Engineering,Wuhan University of Technology,Wuhan 430070,China
关键词:
1; 3二溴2; 2二(溴甲基)丙烷; 量子化学; 分子结构优化
Keywords:
1; 3dibromo2; 2bis(bromomethyl)propane; quantumchemistry; molecular structure optimization
分类号:
O641
DOI:
103969/jissn16742869201404006
文献标志码:
A
摘要:
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.
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 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.

参考文献/References:

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备注/Memo

备注/Memo:
收稿日期：20140218基金项目：国家自然科学基金项目资助（项目批准号21376182）作者简介：彭永利（1968），男，黑龙江宝清人，教授，博士，博士研究生导师. 研究方向：热固性树脂及其复合材料.
更新日期/Last Update: 2014-05-15