Quantum-chemical calculations by the MNDO method of the pre-exponential factor for the homolytic decomposition of aliphatic nitro and ?-fluoronitro compounds in the gas phase

Autor:	V. N. Solkan, S. L. Kuznetsov, K. I. Rezchikova
Rok vydání:	1990
Předmět:	Quantum chemical Computational chemistry Chemistry Pre-exponential factor Nitro MNDO General Chemistry Decomposition Gas phase Homolysis
Zdroj:	Bulletin of the Academy of Sciences of the USSR Division of Chemical Science. 39:283-286
ISSN:	1573-9171 0568-5230
Popis:	The MNDO method has been used to calculate the pre-exponential factor A for the homolytic decomposition of aliphatic nitro and α-fluoronitro compounds. It is shown that the high value of A is due to the decrease in the frequencies of the deformation vibrations in the activated complexes.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c37d9470d9b19d7932a41d20338b21e0 https://doi.org/10.1007/bf00960653 Zobrazit plný text záznamu Full text from SpringerLink