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Questions tagged [molecular-orbital-theory]

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.

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10 votes
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Molecular orbitals of heteronuclear diatomic molecules

For drawing MO diagram for heteronuclear diatomic molecule, how do I know which is lower in energy than the other? For example, given a heteronuclear diatomic molecule $\ce{NO}$, which one is lower ...
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19 votes
5 answers
37k views

What is the chemical structure / hybridization of sulfuric acid?

I was looking at the chemical structure of $\ce{H2SO4}$. Intuitively, I would have expected this molecule to be square planar in accordance with $p^2d^2$ or $sp^2d$ hybridization, but instead it is ...
bobthejoe's user avatar
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16 votes
4 answers
543 views

Hierarchy of electronic wavefunctions

The previous question contained too much unnecessary information and was edited. I am wondering about the "hierarchy" of wavefunctions. If one can combine atomic orbitals (AO) into molecular orbitals ...
CHM's user avatar
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6 votes
1 answer
5k views

MO-Scheme of SCN- and its bonding properties when used as a ligand

I tried to figure out the MO-scheme of the tetragonal-bipyramidal complex trans-$\ce{[Co(en)2(NCS)2]SCN}$ in which the isothiocyanate ligands are bound to the $\ce{Co^3+}$-Ion in $\eta^{1}$-mode (en = ...
Philipp's user avatar
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81 votes
4 answers
42k views

Bonding in diatomic C2, a carbon-carbon quadruple bond?

Carbon is well known to form single, double, and triple $\ce{C-C}$ bonds in compounds. There is a recent report (2012) that carbon forms a quadruple bond in diatomic carbon, $\ce{C2}$. The excerpt ...
Janice DelMar's user avatar
22 votes
1 answer
579 views

Is the Springborg 6D phase space model used in modern molecular orbital modeling?

In various papers written in the 1980s, Michael Springborg explored an interpretation of the Wigner phase space function as an electron density in a six-dimensional $(q,p)$ phase space. He applied it ...
Terry Bollinger's user avatar
13 votes
1 answer
2k views

Why is the benzyne triple bond distorted?

In many places I've seen the "extra" bond in benzyne being labelled as $\ce{sp^2-sp^2}$ overlap or distorted (not parallel) $\ce{p\pi-p\pi}$ overlap. But I've failed to see why we can't have a normal, ...
ManishEarth's user avatar
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