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Results tagged with molecular-orbital-theory
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user 16622
Use of molecular orbital (MO) theory allows for an understanding of the observed properties (shape, reactivity) of molecules. The tag should be applied to all questions related to MO theory, from questions about the qualitative use of the theory to questions about the underlying quantum mechanics and applications in computational chemistry.
7
votes
Accepted
What is the explanation of the structure of H2XeO4?
When I think about such structure, I draw all valence electrons around the atoms and connect them somehow reasonably. There are two ways to connect the hydrogens to xenon. Either directly bonded as H- …
6
votes
Does computational chemistry get the molecular orbitals of dioxygen wrong?
A triplet species, as your MO scheme shows, has two unpaired alpha spin electrons, which is why you don't have to look at the beta orbitals at all but you have to look, if the $\alpha$-HOMO and $\alph …
11
votes
What is the highest known bond order?
In the paper that you've mentioned$^{\ast1}$, there is something described, which is called effective bond order ($\mathrm{EBO}$).
$$\mathrm{EBO} = \frac{1}{2}\left(\sum_{i=1}^N \eta_{b,i}-\eta_{a,i}\ …
20
votes
Sp5 hybridization in cyclopropane?
Until this post, $\mathrm{sp^1,~sp^2~\text{and}~sp^3}$ meant for me, that the hybrid orbitals would consist from one s orbital and one, two or three p orbitals. I thought of it being so, as this seems …
33
votes
2
answers
17k
views
Sp5 hybridization in cyclopropane?
I have never before heard/read about something as a $sp^5$ hybridization. Today, Henry Rzepa's blog post made me aware of the existance of such a bonding system. That made me search a little bit and I …
8
votes
Accepted
Reduction of butadiene with Na/NH3 - stereoselectivity
At first ... I don't like books that don't give proper solutions to their questions$^{*0}$. This doesn't help anyone ... or at least not me.
Old sources
I started my search on Reaxys and there are t …
20
votes
1
answer
322
views
Similarities and Differences between Resonance and MCSCF treatments
Recently, there has been a question by Voldemort concerning different resonance structures of $\ce{NCO-}$, requesting an explanation why one resonance structure would be more preferred than another.
T …