Henry Rzepa's Blog Chemistry with a twist

March 20, 2017

Reaction coordinates vs Dynamic trajectories as illustrated by an example reaction mechanism.

The example a few posts back of how methane might invert its configuration by transposing two hydrogen atoms illustrated the reaction mechanism by locating a transition state and following it down in energy using an intrinsic reaction coordinate (IRC). Here I explore an alternative method based instead on computing a molecular dynamics trajectory (MD).

(more…)

March 16, 2017

How does silane invert (its configuration)?

Filed under: reaction mechanism — Tags: , , , , — Henry Rzepa @ 5:22 pm

In the previous post, I found intriguing the mechanism by which methane (CH4) inverts by transposing two of its hydrogens. Here I take a look at silane, SiH4.

(more…)

How does methane invert (its configuration)?

This is a spin-off from the table I constructed here for further chemical examples of the classical/non-classical norbornyl cation conundrum. One possible entry would include the transition state for inversion of methane via a square planar geometry as compared with e.g. NiH4 for which the square planar motif is its minimum. So is square planar methane a true transition state for inversion (of configuration) of carbon?

(more…)

Powered by WordPress