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Results tagged with molecular-structure
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user 41556
This tag should be applied to questions that deal with the particular arrangement of atoms in a molecule, the so-called molecular structure or geometry.
3
votes
Do molecules with a hexagonal planar geometry exist?
It looks as though hexagonal planar molecules are currently unknown, but you can find a hexagonal plane in higher coordination structures like a hexagonal bipyramid.
One example of a structure with …
- 11.9k
9
votes
Molecule with a quadrupole moment in an electric field
To determine the force on an arbitrary multipole moment, we first expand the E-field in a Taylor-series around the point $\vec{r}=0$:
$$\vec{E}(\vec{r})=\vec{E}_0+\vec{r}\cdot(\nabla\vec{E})_0+\frac …
- 11.9k
3
votes
Have the STRUCTURES of synthesized anthropomorphic molecules (nanoputians) been verified exp...
I will probably edit this to add more as requested, but I have access to the original article.
As an example of how they characterized these molecules, here is the data they present for the "NanoChe …
- 11.9k
3
votes
Why do the lone pairs of electrons first occupy axial positions before occupying equatorial ...
The main reason is repulsion with the electron pairs. Compare $\ce{SF6}$ & $\ce{SF4^2-}$ as an example. To get from $\ce{SF6}$ to $\ce{SF4^2-}$, we need to replace two fluorines with lone pairs. The …
- 11.9k
6
votes
Is the existence of chirality center equivalent to chiral?
The answer to both questions is yes.
In regards to the first question, meso compounds like tartaric acid have multiple chiral centers, but are not chiral overall because they have a mirror plane.
F …
- 11.9k
5
votes
What's the difference between RHF and UHF?
The restricted and unrestricted qualifiers refer to whether certain properties of the orbitals you use to make the HF Slater determinant are allowed to change. Specifically, RHF requires that every sp …
- 11.9k
20
votes
Accepted
Why do we not generally have "enneane"?
Perhaps not a complete answer, but this might put you on the right track. It looks as though a lot of the system we have today grew out of recommendations made by August Wilhelm von Hofmann in a paper …
- 11.9k
7
votes
Accepted
Use of geometry index for the determination of coordination environment
For your first question, the original paper (J. Chem. Soc., Dalton Trans. 1984, 1349–1356) that described the geometry index $\tau_5$ defined it as an "index of trigonality". For example, they write f …
- 11.9k
5
votes
Accepted
How to control the optimization step size in Gaussian?
Gaussian by default uses a dynamic trust radius for optimizations to a minimum (you also ensured this by including the trustupdate option). When you specify a maxstep this is only guaranteed to be the …
- 11.9k
6
votes
Accepted
Do isotopic groups cause optical activity?
Optical rotation (OR) emerges from a difference in the index of refraction of a compound towards left/right circularly polarized light. All chiral have some difference in these indices of refraction. …
- 11.9k