|Table of Contents|

Theoretical Research on Anionic Polymerization of Ethyl Methacrylate Initiated by n-butyl Lithium

《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

Issue:
2007年03期
Page:
380-384
Research Field:
Publishing date:
2007-06-30

Info

Title:
Theoretical Research on Anionic Polymerization of Ethyl Methacrylate Initiated by n-butyl Lithium
Author(s):
ZHOU Ya-hong12ZHU Jun-wu1YANG Xu-jie1LU Lude1WANG Xin1
1.School of Chemical Engineering,NUST,Nanjing 210094,China; 2.Forensic Chemistry Lab,Jiangsu Police Officer College,Nanjing 210012,China
Keywords:
density functional theory ethy lmethacrylate n-buty lL ith ium so lvent e ffect
PACS:
O631.5
DOI:
-
Abstract:
The geometrica l form s, dipo lemoments, atom ic charges, IR spectra and energy o f reac-t ant and transition state of ethy l methacry late ( EMA ) are calcu la ted w ith the density functional B3LYP method at the 6-311G* leve.l The in it ia tion rate constant o f ethy lmethacry late in itiated by n-buty l lith ium as initiator is obtained by means of the sel-f consistent reaction f ie ld( SCRF) B3LYP / 6-311G* and v ibrat iona l ana lysis, as w ell as the abso lute rate constant theory. The theore tica lly ca-l culated data accord basically w ith the experimental resu lts. The ana logous an ion ic polymerization can be expected by theoret ical calcu lation.

References:

[ 1] 张洪敏, 侯元雪. 2-丁烯酸异丁酯阴离子聚合条件 的研究[ J]. 高分子材料科学与工程, 1995, 11 ( 6), 30- 34.
[ 2] K attiD, K rishnam urtiN. An ion ic po lym erization of a-l ky l cyanoac ry la tes: in v itro mode l stud ies for in V ivo applications [ J]. J Appl Po lym Sc,i 1999 ( 74): 336 - 344.
[ 3] Baskaran, D. S trateg ic developments in liv ing anion ic po lyme rization o f a lky l ( m eth) acry la tes [ J] . Po lym Sc,i 2003 ( 28) : 521- 581.
[ 4] 潘祖仁. 高分子化学[M ]. 第2版. 北京: 化学工业 出版社, 1997.
[ 5] 单国荣. 甲基丙烯酸甲酯聚合动力学和分子量及分 布的开放控制[ J]. 高分子学报, 2003( 1): 109- 112.
[ 6] Zieg ler T. Approx im ate density functiona l theory as a prac tica l too l Ⅰ m o lecular ene rgetics and dynam ics [ J]. Chem Rev, 1991 ( 91): 651- 667.
[ 7] 肖鹤鸣, 陈兆旭. 四唑化学的现代理论[M ]. 北京: 科学出版社, 2000.
[ 8] Tap ia O, Gpscc insk iO, Sel-f consistent filed theory o f so lvent e ffects [ J]. M ol Phys, 1975, 29 ( 6 ): 1 653- 1 658.
[ 9] FrischM J, Trucks G W, SchlegelH B, et a.l Gaussian 98 Rev is ion A. 7 [ Z]. P ittsburgh P A: Gauss ian Inc. 1998.
[ 10] 陈丽涛, 肖鹤鸣, 居学海, 等. 苯硝化反应机理及其 溶剂效应的理论研究[ J]. 中国科学( B 辑) , 2003, 33( 3): 192- 200.
[ 11] 陈丽涛, 肖鹤鸣, 肖继军. 甲苯定向硝化的理论研 究[ J] . 化学学报, 2003, 61( 8), 1169- 1174.
[ 12] 周亚红, 卑凤利, 杨绪杰, 等. A-氰基丙烯酸乙酯阴 离子聚合的密度泛函理论研究[ J]. 化学学报, 2004, 62( 24), 2369- 2373.
[ 13] 薛联宝, 金关泰. 阴离子聚合的理论与应用[M ]. 北京: 中国友谊出版社, 1990. 178- 190.
[ 14] 周亚红, 吉海燕, 杨绪杰, 等. 聚甲基丙烯酸乙酯的 合成与性能研究[ J]. 化学研究与应用, 2005, 17( 2), 220- 222.

Memo

Memo:
-
Last Update: 2007-06-30