New answers tagged molecular-orbital-theory
8
It is a good question, it is a gemstone hiding in the mud.
I have searched the Cambridge database, all the bis-acetylacetonatonickel complexes which have four coordinate nickel centres are square planar. There are three common coordination geometries for nickel(II) which we need to consider.
Tetrahedral, square plannar and octahedral. Here is a diagram (...
0
I'm trying to figure out which way the dipole moment on nitric oxide (NO) points, and wondering if a similar argument to the one above holds. Oxygen is more electronegative, but has a full valence shell when there is a double bond between the two, while the Nitrogen's is incomplete, the same effect which gives rise to the negative charge in CN⁻ being ...
0
Actually together they are called degenerate molecular orbital although we use ligand field theory and molecular orbital theory to explain ligand effect in coordination compound, but since you have asked about CFT, my answer focus will be on that only, when a ligand approaches the central atom, we treat ligand a point charge, due to electrostatic force d ...
1
You are essentially correct, but the distinction is the degree of bonding.
As you described, in a polarized or partially ionic bond, the atomic orbital of the more electronegative atom is lower in energy. Thus, the bonding molecular orbital is closer in energy to that atomic orbital, and the antibonding molecular orbital is closer in energy to the atomic ...
2
Using ORCA and reverse engineering the calculation provided in the question (HF/STO-3G at a $\ce{H}$-$\ce{F}$ distance of 0.955464 Angstroem), I obtained the following output, to which I added the matrix product of the density and overlap matrices, dubbed the Mulliken Population Matrix. By comparing to the output of other programs, the reader can follow the ...
1
This diagram from Molecular Orbitals by David Willock will be sufficient to explain the matter:
Top 50 recent answers are included
