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Theoretical Investigation of the Topochemical Polymerization of Diacetylenes in Solid Phase and the Side-group Effect on the Reactions
Yan Shunqi; Zhang Qiyuan; Yan Jimin
1994
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume10Issue:1Pages:26-32
AbstractThe EHCO-ASED method has been used to investigate the reaction mechanism and the effect of side group (R) on it for the following thermal polymerization of diacetylenes in solid phase: MDA -> PBT -> PDA (R=Li, CH3. F. The calculated results reveal that the energy gaps approximate to zero at the Reaction Coordinate 0.86 for all R, meanwhile, the symmetries of frontier orbitals change, so that the thermal polymerization goes smoothly. It is also found that all side groups affect the reaction mechanism and the activation energy of the polymerization very little but give a significant influence on the thermal stability of the products (PDA). All the correspoclint: reaction systems have been dealt with by using the EHMO-ASED method and taking different number of repeated units (n), and the variations of average unit energy (Er) of PBT and FDA with the increasing rt have been discussed.
KeywordSolid-state Topochemical Polymerization Diacetylenes Polydiacetylenes Ehmo-ased Ehco-ased
DOI10.3866/PKU.WHXB19940108
Indexed BySCI
Language英语
WOS IDWOS:000207588800008
PublisherPEKING UNIV PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/64420
Collection中国科学院化学研究所
Corresponding AuthorYan Shunqi
AffiliationAcad Sinica, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Yan Shunqi,Zhang Qiyuan,Yan Jimin. Theoretical Investigation of the Topochemical Polymerization of Diacetylenes in Solid Phase and the Side-group Effect on the Reactions[J]. ACTA PHYSICO-CHIMICA SINICA,1994,10(1):26-32.
APA Yan Shunqi,Zhang Qiyuan,&Yan Jimin.(1994).Theoretical Investigation of the Topochemical Polymerization of Diacetylenes in Solid Phase and the Side-group Effect on the Reactions.ACTA PHYSICO-CHIMICA SINICA,10(1),26-32.
MLA Yan Shunqi,et al."Theoretical Investigation of the Topochemical Polymerization of Diacetylenes in Solid Phase and the Side-group Effect on the Reactions".ACTA PHYSICO-CHIMICA SINICA 10.1(1994):26-32.
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