Questions tagged [reaction-mechanism]

Questions about reaction mechanisms.

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Methods to study reaction mechanisms in solid state reactions and identifying intermediates

An example of a solid state reaction: sintering of an initial powder of reactants leading to a product. Densification of the sintered powder giving a highly pure product powder. What methods (ab ...
5
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0answers
33 views

Reaction rate estimation for relatively complex reactions

I am looking for a summary of your favorite methods to estimate a reaction rate constant for a “complex” polyatomic reaction (requiring a cell of ~100 atoms) from ab initio methods (the one I have in ...
8
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54 views

Combustion models. How does one determine the most relevant reactions?

I am not entirely sure if this is better suited to Chemistry.SE or Matter modelling, but hey, you guys are nicer. I am fascinated by just how complicated combustion processes are. I was watching an ...
7
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1answer
243 views

Can the dehydrogenation energy be negative?

I am studying the dehydrogenation of a cyclohexane ring containing $\ce{B-N}$ on the adjacent position. or simply we can think about $\ce{H3N-BH3}$. If we release one $\ce{H2}$ molecule from it then ...
8
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0answers
56 views

Troubleshooting mechanistic calculation: Transition state energy and intermediate energy too close

I'm studying a mechanism of aromatic substitution of fluorine which proceeds via an intermediate. I'm searching for a transition state using a relaxed surface scan, then I optimize the TS and perform ...
10
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1answer
179 views

A concern about IRC results

I've run an IRC (intrinsic reaction coordinates) calculation from my TS (transition state) and got two minima for each side. I am concerned about them. One of them took about 100 steps to be achieved ...
8
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0answers
61 views

Calculating single electron transfer

I'm thinking about doing some computational research about pyrazoline oxidation in chlorinated solvents under light. I've found plausible mechanism (article) that involves single electron transfer ...
3
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1answer
55 views

Using double-hybrid functional instead of MP2 to avoid basis set dependence

I'm investigating reaction mechanism and I want to calculate energies of my reagents, products and TS on a higher level of theory than I use for the geometries and frequencies. I'm thinking about MP2, ...
8
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0answers
59 views

Reaction mechanism elucidation methodology [closed]

I'm studying a mechanism of fluorine substitution in my molecule (the project isn't that much about actual research as learning computational chemistry). There are two $\ce{C6F5}$ rings and I want to ...