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|Title:||Density functional study of the reaction paths of formamidine|
Rastogi, R C
Ray, N K
|Abstract:||Density functional theory (DFT) is used to study the reaction paths of formamidine. The E conformer of formamidine is predicted to be more stable (1.4 kcal mol-1) than the Z. The energy of activation is estimated to be 26.7 kcal mol-1 for the E Z isomerization. The E isomer can undergo 1,3-sigmatropic shift and the energy barrier is estimated to be 47.6 kcal mol -1 Unimolecular decomposition of the Z isomer to HCN and NH3 is predicted to have a barrier height of 66.8 kcal mol-1. The predicted barrier heights are significantly lower than those obtained from Hartree-Fock estimates particularly for 1,3-sigmatropic shift and decomposition reaction of formamidine. Results of second order Moller-Plesset (MP2) studies also lead to the conclusion that inclusion of electron correlation decreases the barrier heights significantly for 1,3-sigmatropic shift and unimolecular decomposition of formamidine. Calculated equilibrium geometries, harmonic vibrational frequencies and relative energies are in excellent agreement with the results of MP2 studies.|
|Appears in Collections:||IJC-A Vol.35A(08) [August 1996]|
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