DENSITY-FUNCTIONAL-THEORY-BASED MOLECULAR-DYNAMICS STUDY OF 1,3,5-TRIOXANE AND 1,3-DIOXOLANE PROTOLYSIS

被引：21

作者：

CURIONI, A

ANDREONI, W

HUTTER, J

SCHIFFER, H

PARRINELLO, M

机构：

[1] IBM CORP, DIV RES,ZURICH RES LAB, CH-8803 RUSCHLIKON, SWITZERLAND

[2] SCUOLA NORMALE SUPER PISA, I-56100 PISA, ITALY

[3] HOECHST AG, SCI COMP, D-65926 FRANKFURT, GERMANY

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1994年 / 116卷 / 25期

关键词：

D O I：

10.1021/ja00104a006

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We present a density-functional-theory-based molecular dynamics study of the protonation reaction of 1,3,5-trioxane and 1,3-dioxolane. The dynamics of the reaction is followed through variations in molecular conformations as well as in the chemical bonding. Insight is gained into some of the elementary processes and reaction mechanisms relevant to complex polymerization reactions of wide application and of interest in industrial chemistry.

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页码：11251 / 11255

页数：5

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