Hello everyone
I'm trying to simulate the olefin and alpha-olefin (co)polymerization on different magnesium chloride clusters using the DFT method.
After the optimization of reactant and product, I tried to find a transition state between them. After many efforts, I found a transition state and verified it using frequency calculation (the found TS has one and only one imaginary frequency). In the next step, I tried to verify the TS using IRC calculation. Unfortunately, the calculation on the TS led to a single structure (the product) in both forward and reverse paths. Does anyone have any idea about the problem?
Mohammad Hossein Jandaghian
i had the same problem. i think your TS is not accurate enough; see the following discussions.
i hope you find something helpful.
https://www.researchgate.net/post/How_can_I_calculate_the_Transition_state_on_gaussian_and_construct_the_energy_profile
https://www.researchgate.net/post/How_to_find_the_right_TS_in_Gaussian
goodluck
Dear Hossein Jandaghian,
After locating transition state calculations, it is mandatory to check IRC verify to know whether the located TS connect the designated reactant and products. If the IRC verification is not connecting the reactant and product then the TS is not accurate enough. You have to locate the true transition state and the recalculate the IRC calculation. And also verify that imaginary frequency whether the values are very low. In some cases if the imaginary frequency is low then it is not true transition state. If you think that TS located is correct then you can increase the step size in the IRC calculation.
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