The role of the second order Jahn–Teller effect in the thermal reactions of ethylene

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• 作者：I. V. Bilera ; Yu. A. Borisov ; N. N. Buravtsev…
• 关键词：ethylene ; thermal cis ; trans isomerization ; high ; temperature UV spectrum ; reaction mechanism ; Jahn–Teller effect ; adiabatic compression
• 刊名：Russian Journal of Physical Chemistry B
• 出版年：2016
• 出版时间：November 2016
• 年：2016
• 卷：10
• 期：6
• 页码：884-889
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Physical Chemistry;
• 出版者：Pleiades Publishing
• ISSN：1990-7923
• 卷排序：10

文摘

The UV absorption spectrum of ethylene during the pulse heating of an ethylene–argon mixture to prepyrolysis temperatures in the range 950 < Т < 1285 K was studied by kinetic spectroscopy in a free-piston adiabatic compression unit. New intense light absorption bands were found at 210 < λ < 260 and 440 < λ < 490 nm. Ab initio quantum-chemical calculations of the mechanism of the thermal cis-trans isomerization of ethylene were performed. When this mixture is heated, the point symmetry group of the ethylene molecule in the ground state S₀ reduces to С₁, which is characteristic for ethylene at the minimum of the S₁ state, due to the second order Jahn–Teller effect.