7

This confusion arise because OP did not look at the energy profile of $\mathrm{S_N}$1 mechanism. The first order kinetics of $\mathrm{S_N}$1 reactions (e.g., reactions given in the question) suggests a two-step mechanism in which the rate-determining step consists of the ionization of the substrate (here, it is an alkyl halide), as shown in the following ...


6

Your compound, 1,3,4,6-tetramethylcyclohex-1,4-diene, does not have line symmetry (plane of symmetry), and hence $\ce{C}$3 and $\ce{C}$6 are chiral centers. Thus, maximum possible stereoisomers are $2^2 = 4$. However, there is a symmetry element in the structure, which is order 2 ($180^\circ$) rotational symmetry (also called point symmetry). Therefore, one ...


5

One way to interpret the solvent effect in this particular problem is that, as you mentioned, the iodide could attack the carbocation if it weren't trapped as much as the other halides were. But, that doesn't necessarily occur because the step-2 of $\mathrm{S_N}$1 mechanism is the fast step where the $\ce{H2O}$/ any other nucleophile attacks the carbocation ...


5

In your question, you have mentioned: The closest reaction I can find is Lossen rearrangement but in that hydroxyamic acid is first converted to its derivative but how will that be possible here? You have recognized the reaction correctly but the Lossen rearrangement is the conversion of a hydroxamate ester to an isocyanate (only the first step of given ...


3

In general, OpenBabel may convert some of the information of a .cif into a Gaussian .gjf. If your are fine with using the CLI, the command would follow the syntax pattern of obabel -icif input.cif -ogjf -O output.gjf The parameters -icif and -ogjf hereby instruct OpenBabel about the expected input / output format of the files, while -O actually triggers the ...


2

We do have at least one single-element species where the atoms have nonzero oxidation states: ozone. Unlike most single-element substances, ozone has oxygen atoms in nonequivalent positions (from https://commons.wikimedia.org/wiki/File:Ozone-resonance-Lewis-2D.png#mw-jump-to-license; created by Ben Mills; license information in the link): The central ...


1

The rate law for the SN1 reaction is rate = k[substrate] as the rate-limiting step is formation of the intermediate carbocation. In terms of leaving group ability, I- > Br- > Cl-. This is due to the polarizability of the leaving group and the ability to "spread out" the negative charge over a larger electrostatic area. As such, I would say k1 ...


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