Questions tagged [transition-state-theory]
Questions related to explanations of the reaction rates of elementary chemical reactions. The theory assumes a special type of chemical equilibrium (quasi-equilibrium) between reactants and activated transition state complexes.
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Aromaticity-Bromonium Ion
Is the bridged ion intermediate aromatic or not?
What is the way to quickly identify aromaticity?
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Explain the difference between reaction intermediate and reactive intermediate
Wikipedia definitions of the terms:
Reaction intermediate:
https://en.m.wikipedia.org/wiki/Reaction_intermediate
Reactive intermediate:
https://en.m.wikipedia.org/wiki/Reactive_intermediate
What ...
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Why some reaction have no transition state?
All stationary point are local minimum, if any parameters changed the energy should be increase. There is no way for a stationary point that energy go straight down to reach another.
I was told that ...
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Finding chair and boat transition states during ring-forming reactions
Reactions that form 6 membered rings most commonly go via either boat or chair transition states but the products themselves do not necessarily adopt the same conformation as the TS.
I'm attempting ...
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References for Transition State Theory and Quantum Transtion State Theory
Having asked recently this, I started to look for good references and notes on Transition State Theory and, also, modern versions of it including things like tunneling (which isn't taken into account ...
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Transition state and free energy
We have products $\ce{A + B}$ combining to form $\ce{C + D}$ through the transition state $\ce{X}$.
Are all reactions at least virtually reversible? Is the difference between a reversible reaction ...
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Unix/MobaXterm Project Assistence (Knowing the Error in my Output File)
I'm a student and I recieved a project in which I am supposed to simulate a transition state in an $\mathrm{S_N2}$ reaction.
The first instruction in this project is to use a benchmark reaction in ...
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Kinetic vs thermodynamic control of HBr to 1,3-Butadiene
The author claims that the transition state leading to the formation of the 1,2 product from the allylic carbocation is lower in energy since the carbon (which is attached to Br in the 1,2 product) is ...
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Why only molecules with three or more atoms undergo unimolecular reaction?
Only molecules with three or more atoms undergo unimolecular reactions. A diatomic molecule cannot dissociate in this way because it has a single mode of vibrational freedom. If this mode is excited ...
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Explaining boiling using internal energy
Internal energy is summation of potential and kinetic energies of a substance
Using this interpretation of internal energy, how can I explain boiling?
Kinetic remains constant.
Potential should ...
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Should the normal mode of vibration leading to the transition state be removed?
I would like to know whether the normal mode of vibration of the reactant should be deleted when calculating $\Delta ZPE$ and $\delta G_{\text{corr}}(T)$, where $\Delta ZPE$ is the zero-point energy ...
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rate constant via flux-flux correlation function for linear potential energy surface
How does one calculate fully quantum mechanical rate ($\kappa$) in the golden-rule approximation for two linear potential energy surfaces?
Attempt:
Miller (83) proposes $\kappa=\int{Tr[\exp{(-\beta\...
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Can the number of intermediates for a reaction be more than the total number of transition states?
I'm getting results from a transition state guess software, in which the number of intermediates are two and there's only one transition state for a reaction, is that possible?
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Intrinsic Reaction Coordinate - Converting To Reaction Coordinate with Units of Distance
I've located a transition state and ran two IRC calculations (one to get to the product and one to get to the reactant). Is there some type of way of approximating the IRC to something that has units ...
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Transition state - multidimensional surfaces
I've been reading an explanation about transition states in Smith's Organic Synthesis:
A transition state is an energy maximum along the reaction coordinate. However, a chemical
reaction where ...
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