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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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2answers
2k views

Symmetry element in the coversion of cyclopent-2-enyl anion to pentadienyl anion?

I'm trying to draw the state correlation diagram for the reaction of cyclopent-2-enyl anion to pentadienyl anion but I don't know which symmetry element is preserved in this reaction. What could it be?...
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2answers
10k views

Where does the 9th electron go in a N=O bond?

In the first resonating structure you can see 5 unpaired electrons and 4 shared electrons on nitrogen, then isn't this a extended octet? If it is so, then in which orbital that 9th electron is ...
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1answer
3k views

How do I determine crystal field splitting (for example, for [Ni(CO)4])?

How to know how many electrons are there in $T_{2g}$ and $E_g$ orbitals? I think rather than a broad answer, an example would help. So, consider the compound $\ce{Ni(CO)4}$ and how to calculate CFSE ...
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1answer
654 views

Which d-orbitals split according to CFT?

According to CFT, the degenerate d-orbitals split into $eg$ and $t_2 g$ groups. Are these the outermost nd orbitals which are vacant(4-d in case of 4th period) or the penultimate filled (n-1)d ...
3
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1answer
645 views

How does molecular orbital overlap affect energy?

If there is more overlap of the same sign wave function, this apparently leads to lower energy. I don't understand why. My professor said that there would be fewer nodes, and fewer nodes means lower ...
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2answers
8k views

How does electron localization/delocalization work?

I can't find a simplified explanation on this topic. My textbook just adds to the confusion and all I'm really left with are more questions rather than answers. And adding to that question, does ...
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2answers
8k views

How can the Bonding in IF7 be explained using LCAO method?

I know that the VSEPR theory explains $\ce{IF_7}$ (iodine heptafluoride)'s structure as a pentagonal bi-pyramidal one. The valence bond theory can be used to say that it has $\mathrm{sp^3d^3}$ ...
3
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1answer
8k views

Why is there a difference between O2 and B2 sigma 2p molecular orbitals in diagrams?

The molecular orbital diagram for $\ce{O2}$ says that the sigma 2p bonding molecular orbital is lower in energy than the pi 2p bonding molecular orbital. Why is this not the case in the $\ce{B2}$ MO ...
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3answers
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LCAO (Linear Combination of Atomic Orbitals) and Phases

So when combining atomic orbitals to form molecular orbitals, you can either add the wave functions or subtract them. But at the same time, orbitals can exist in opposite phases (say one lobe of the p ...
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2answers
814 views

What utility does the Tau bond model of orbital overlap have?

In his book on molecular orbital theory, Molecular Orbitals and Organic Chemical Reactions, Ian Fleming notes that Pauling formulated an early alternative model to Huckel theory for explaining the ...
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1answer
2k views

Sigma and pi symbols in molecular orbital theory

In molecular orbitals diagram, sigma ($\sigma$) and pi ($\pi$) symbols are used. What do these symbols really mean?
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8answers
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Why do compounds like SF6 and SF4 exist but SH6 and SH4 don't?

Both $\ce{SF6}$ and $\ce{SH6}$ and $\ce{SF4}$ and $\ce{SH4}$ have the same central atom and the same hybridization, but my teacher specifically mentioned that $\ce{SH6}$ and $\ce{SH4}$ don't exist. I'...
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1answer
4k views

Diamagnetism in sulfur

Sulfur is a diamagnetic element, meaning that it has no unpaired electrons. But its electronic configuration for valence shell is just like oxygen because they are in the same group i.e ns2, np4. My ...
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5answers
6k views

How can antibonding orbitals be more antibonding than bonding orbitals are bonding?

In molecular orbital theory, the fact that a bonding and antibonding molecular orbital pair have different energies is accompanied by the fact that the energy by which the bonding is lowered is less ...
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2answers
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Predicting molecular geometry from a formula

Can someone explain the following types of molecules and predict their structure and shape? It will help my understanding if you could provide an example. ...
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2answers
8k views

How to rationalise the resonance structures and hybridisation of the nitrogen in a conjugated amine?

I was given the first structure, and then drew the other 5 resonance structures: First of all, are they correct? ChemBioDraw had some complaints, but as far as I can see there's the same number of ...
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1answer
2k views

Energies of atomic orbitals on molecular orbital diagrams

When we plot molecular orbital diagrams we use a linear combination of atomic orbitals. Where can I find the energies of particular atomic orbitals? In the picture below, the energies of 2s and 2p ...
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2answers
277 views

How does expansion of electron shells work?

How does it work? I've read that its about the similarity of the energy levels of $3d$ and $3p$, but shouldn't the electron shell $4s$ be filled before $3d$ if filled? So what is done with the $3d$? I'...
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2answers
2k views

Bonding and anti-bonding orbitals in the light of time-dependent Schrödinger equation?

In organic chemistry, people draw 2p orbitals like this: and then they explain how the orbitals combine to non-bonding (π*) or bonding (π) molecular orbitals, like this: depending on whether the ...
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3answers
3k views

Why are these molecular orbitals invalid for hexatriene?

Here are the MOs (more accurately, the breakdown of the MOs) for conjugated hexatriene: Now, when first asked to draw the MOs myself, I drew this one for $\psi_3$: It still has two nodes, and is ...
29
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4answers
17k views

Carbon with 5 bonds?

I've heard that, even though according to Molecular Orbital Theory there is no chance of having nobel gases bonded to each other, it is not totally impossible. For example, under extreme conditions, ...
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2answers
1k views

How does localized bonding theory and hybridisation work?

So I understand molecular orbitals and how to do VSEPR models, but I seem to be struggling with understanding localized bonding theory and how to do hybridizations. After drawing the initial lewis ...
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1answer
1k views

Why are antibonding molecular orbitals formed?

When two atomic orbitals make one molecular orbital there must be an antibonding orbital also. Why should they make also an antibonding molecular orbital, such as the $2\mathrm b_2$ orbital in the ...
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1answer
1k views

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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5answers
28k 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 ...
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4answers
363 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 ...
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1answer
3k 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 = ...
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3answers
29k 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 ...
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1answer
445 views

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

In a series of papers in the early 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 ...
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1answer
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, ...