All Questions
Tagged with inorganic-chemistry molecular-orbital-theory
100
questions
6
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0
answers
452
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How to explain oxidizing power from Molecular Orbital Theory
I am trying to explain the oxidizing property of $\ce{Fe^3+}$ in $\ce{H2O}$ and $\ce{CN^-}$ which is $\ce{[Fe(H2O)6]^3+}$ and $\ce{[Fe(CN)6]^3-}$.
The electrochemical reactions along with their ...
- 620
3
votes
1
answer
73
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Why are Mo(NR2)3 complexes isolobal with the nitrogen atom in N2
In a Molybdenum complex of the form Mo(NR2)3, the Mo is in the oxidation state of +3, leaving it with 3 d electrons. When combined with an additional 2*3 electrons from the ligands, this leaves it ...
- 422
0
votes
0
answers
34
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Why hyperconjugation is called as σ to π* donation for alkenes and alkynes?
Why hyperconjugation is called as σ to π* donation for alkenes and alkynes if for C2 lowest unoccupied molecular orbital is σ2p not π*2p?
- 33
2
votes
0
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82
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How do two orbitals need the same symmetry to bond? Do they need the same mulliken label?
I heard that in order for two atomic orbitals to form a bonding molecular orbital, they need:
Similar energy
Similar symmetry
and Possibility of overlap with the same sign
but, for example in methane, ...
- 109
8
votes
2
answers
609
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Mulliken Labels: How do I tell apart E, doubly degenerate, symmetry apart from T, triply degenerate, symmetry for a molecular orbital?
With A and B, it's pretty simple. If you rotate the molecule about its principle axis to where the orbitals line up, and the signs change, it's Mulliken label has a B. otherwise, it's A.
I heard E ...
- 109
1
vote
1
answer
526
views
Which is better ligand, PH3 or PF3?
It confuses me that many researches pointed out different results about phosphine ligands properties (σ-donor and π-acceptor). Since both phosphine $\ce{PH3}$ and phosphorus trifluoride $\ce{PF3}$ ...
- 620
3
votes
1
answer
94
views
If a crystal has multiple oxidation states of the same transition metal element, is there only one possible configuration?
Here is the crystal structure of soluble Prussian Blue $\ce{KFe[Fe(CN)6]}$. The Fe(II) and F(III) are spaced alternatively like NaCl with cyanides in between. You can see that the places of Fe(II) and ...
- 571
4
votes
2
answers
462
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Why does color of substances not disappear after some time?
Some compounds are colored due to HOMO-LUMO transition. We see the complimentary color to the frequency which the electron absorbs to get the high molecular orbital. But after some the electron should ...
- 143
1
vote
1
answer
95
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Does I2 form coordinate covalent bond with PI3 in PI3.I2 (PI5)
As PI5 is uncertainly stated as the combination of PI3 and I2. There are suggestions that phosphorus donates its 3s electron pair to molecular orbital of I2 or I2 donates its electron to 3d orbital of ...
- 620
1
vote
0
answers
849
views
sp mixing in $N_2$ vs sp mixing in CO
We were first taught that in B, C and N the bonding $\sigma_{2s}$ orbital repels with the bonding $\sigma_{2p}$ orbital which cause the energy level of $\sigma_{2p}$ orbital to increase. This increase ...
- 342
2
votes
0
answers
88
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Hartree Fock calculations on F2 don't match the traditionally taught MO diagram
I ran some Hartree-Fock calculations on F2 to visualize the MOs, and the energy levels don't match the trend commonly taught (shown here: https://chem.libretexts.org/Courses/...
- 21
7
votes
1
answer
2k
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What theory accurately explains metallic bonding in beryllium?
Since beryllium is an alkaline earth metal, the bonds between beryllium atoms could be considered metallic and we can use molecular orbital theory (MOT) to explain metallic bonds in metals.
Consider ...
- 1,644
8
votes
0
answers
266
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Why is octaoxygen diamagnetic?
I tried considering that according to LCAO-MO theory $\ce{O2}$ is paramagnetic, which is confirmed by experimental evidence. Since octaoxygen has the crystal structure in figure, I thought there is a ...
- 189
3
votes
2
answers
392
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Determination of energies in MO diagrams
How do we determine the relative placements of molecular orbitals in their diagrams? I understand that we can use point groups to find symmetry-allowed interactions between orbitals that we write on ...
-1
votes
1
answer
82
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Why exactly is the conduction band in semiconductors conducting?
Is it because when the electrons are excited to a higher energy level, they can lose energy and fall back down to lower energy levels? Due to the sheer number of antibonding MOs in the conduction band,...
- 180