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Theoretical study on the mechanism of the cycloaddition reaction between stannylene and ethylene or formaldehyde

✍ Scribed by Xiu-Hui Lu; Li-Min Zhai; Ayi-Xnan Wang

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
323 KB
Volume
19
Category
Article
ISSN
0256-7660

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✦ Synopsis

Abstract

The mechanism of the cycloaddition reaction of singlet stannylene and ethylene or formaldehyde has been studied by using density functional theory. The geometrical parameters, harmonic vibrational frequencies and energies of stationary points for potential energy surface are calculated by RB3LYP/3–21G* method. The results show that the two reaction processes are both two steps: (1) stannylene and ethylene or formaldehyde form an energy‐rich intermediate complex respectively, which is an exothermal reaction with no barrier; (2) two intermediate complexes isomerize to the product, respectively, with the barriers of these two reactions being 52.97 and 45.15 kJ/mol at RB3LYP/3–21G* level.

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## Abstract The reaction mechanism and solvent‐dependant regioselectivity of 1,3‐dipolar cycloaddition reactions between azide and acetylene derivatives have been studied using computational methods. The two possible reaction transition states were located. Geometry and NBO analysis found that the