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NCUEIR > College of Science > Department of Chemistry > Periodical Articles > Item 987654321/10040

Please use this identifier to cite or link to this item: http://ir.ncue.edu.tw/ir/handle/987654321/10040

Title:	The Synchronous Thermal Decomposition Mechanism of Azoisopropane
Authors:	Hu, Ching-Han;Ma, B.;Schaefer, H. F.
Contributors:	化學系
Date:	1995-08
Issue Date:	2012-05-03T06:16:06Z
Publisher:	Taylor & Francis
Abstract:	The mechanism for the thermal decomposition of trans-azoisopropane has been studied using ab initio quantum mechanical approaches. The structural optimization methods include self-consistent field (SCF) and two-configuration SCF (TCSCF). Contrary to some current thought, azoisopropane decomposes through a ‘synchronous’ pathway, forming N2 and two isopropyl radicals: i.e., two C-N bonds break simultaneously. The stability of the isopropyldiazenyl radical has also been studied. The barrier E a for 2-C3H7N2 decomposition predicted at the DZP CCSD(T) level of theory is 1·8 kcal mol-1, slightly smaller than the E a for methyldiazenyl radical CH3N2 predicted at the same level of theory.
Relation:	Mol. Phys., 85(4): 769-779
Appears in Collections:	[Department of Chemistry] Periodical Articles

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