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Theoretical study on the mechanism of the cycloaddition reaction between stannylene and ethylene or formaldehyde
Author(s) -
Lu XiuHui,
Zhai LiMin,
Wang AyiXnan
Publication year - 2001
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20010191109
Subject(s) - chemistry , ethylene , formaldehyde , cycloaddition , singlet state , potential energy surface , reaction mechanism , density functional theory , computational chemistry , photochemistry , organic chemistry , molecule , atomic physics , catalysis , excited state , physics
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.