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The B3LYP/6-311++G(d,p) energy optimization has been performed under C5 symmetry for the H2O complex. A low imaginary frequency has been found in the harmonic frequency analysis at the stationary point with respect to hindered rotation around the OH bond. Thus, the potential energy minimum is located at C1 symmetry, but energy lowering from the Cs to C1 geometry is 0.1 kcal mol-1 or less in magnitude. The reported value is that for the Cs symmetry
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2N ion fragment into the optimum geometry of the ketenimine anion. The reported energy barrier is for this saddle point, and the energy barrier for the actual transition state may be slightly lower.
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2N ion fragment into the optimum geometry of the ketenimine anion. The reported energy barrier is for this saddle point, and the energy barrier for the actual transition state may be slightly lower.
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It is unclear whether the cyanomethyl anion observed in the photoelectron spectrum (Figure 6a) results from the ion chemistry involving lH-l,2,3-triazole or from some impurity reactions in the flow tube. However, the acetonitrile impurity in the triazole sample is <0.1% according to NMR measurements.
-
It is unclear whether the cyanomethyl anion observed in the photoelectron spectrum (Figure 6a) results from the ion chemistry involving lH-l,2,3-triazole or from some impurity reactions in the flow tube. However, the acetonitrile impurity in the triazole sample is <0.1% according to NMR measurements.
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58
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B3LYP/6-311++G(d,p) calculations find low harmonic frequencies for the N-H out-of-plane bending modes of the C4-deprotonated azolide ions in general
-
B3LYP/6-311++G(d,p) calculations find low harmonic frequencies for the N-H out-of-plane bending modes of the C4-deprotonated azolide ions in general.
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A transition from this vibrationally excited level of the anion ground state to the vibrational ground level of the radical ground state is symmetry forbidden
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A transition from this vibrationally excited level of the anion ground state to the vibrational ground level of the radical ground state is symmetry forbidden.
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