6085-19-4Relevant academic research and scientific papers
Application of molecular dynamics technique to identification of products obtained by reaction of ethoxycarbonylcarbene with various substrates with the use of GC-MS method
Zenkevich,Kharicheva,Kostikov
, p. 1567 - 1573 (2007/10/03)
In reaction of ethoxycarbonylcarbene with various substrates may occur either cyclopropanes formation or its insertion into C-O and C-H bonds. To support the GC-MS identification of the reaction products a method is suggested for interpretation of the gas-chromatographic retention indices (RI) thereof with the use of an expression ΔI - aΔE+b (a0) where ΔI are the experimentally determined differences between RI of the products and reagents, and aΔE are the corresponding differences of the intramolecular vibration and rotation energies estimated by molecular dynamics procedure.
