The molecular structure and thermolysis mechanism of pentaerythritol tetranitrate

Chin. J. Org. Chem. ›› 1997, Vol. 17 ›› Issue (6): 513-519. Previous Articles Next Articles

Original Articles

季戊四醇四硝酸酯的分子结构和热解机理

贡雪东;肖鹤鸣;高贫

南京理工大学化学系;常州市钟楼区环境监测站

发布日期:1997-12-25

The molecular structure and thermolysis mechanism of pentaerythritol tetranitrate

Gong Xuedong;XIAO HEMING;GAO PIN

Published:1997-12-25

Abstract

The molecular structure and mechanism of thermolysis of pentaerythritol tetranitrate (PETN) have been studied by full optimization calculations using SCF-AM1-MO method at RHF and UHF levels, respectively. The calculated energy differences and energy barriers of transformations among the three conformers of PETN are small. The initial step of the thermolysis by breaking the O-NO~2 bond (into two radicals) has low activation energy. However, cyclo-cleavage reaction via the transfer of α-H with the products RCHO and HONO has much high activation energy.

Key words: MOLECULAR ORBITAL METHOD, THERMOLYSIS, PENTAERYTHRITOL P, NITRIC-ESTER-COMPOUND EXPLOSIVES, SELF-CONSISTENT FIELD, CONFORMATION, MOLECULAR STRUCTURE

CLC Number:

O621.16

Cite this article

Gong Xuedong;XIAO HEMING;GAO PIN. The molecular structure and thermolysis mechanism of pentaerythritol tetranitrate[J]. Chin. J. Org. Chem., 1997, 17(6): 513-519.

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季戊四醇四硝酸酯的分子结构和热解机理

The molecular structure and thermolysis mechanism of pentaerythritol tetranitrate

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