Depth

Ladders

A field says what an essay is about. A ladder says what else there is to say about it — the distinct arguments that stand against one idea, from the one that introduces it to the one that assumes all the others.
2pzencloses 90% of the densitycontour at |ψ| = 9.48e-30 radial nodes1 angular nodecontour solved for by integrating the density1 shell · one electron

What an orbital is

Not a region the electron occupies, not a path it follows, and for any atom but hydrogen not an exact anything. An orbital is a one-electron wavefunction, and almost every difficulty in this subject comes from forgetting that.

5 rungs · orbitals
tetrahedral109.47° × 6repulsion minimised, angles measured off the result4 sites

VSEPR, computed

The tetrahedral angle is not 109.5 degrees because a textbook says so. It is arccos(−1/3), and it falls out of minimising the repulsion of four points on a sphere without ever being written down.

5 rungs · shape
HHCCHCCHCCHHD6hprincipal axis C67 mirror planeshas an inversion centrecannot be polarcannot be chiralgroup recovered from the coordinates12 atoms

Delocalisation

Benzene does not alternate between two structures. It has one structure, and the two Kekulé forms are basis functions in a description of it — which is a different and much less exciting claim than the one usually made.

4 rungs · beyond
sp3109.471°between every pair4 hybridsworst off-diagonal 0e+0an orthogonal transformation of the atomic orbitalsone electron

Hybrids are a basis

An sp³ hybrid set is an orthogonal matrix applied to the atomic orbitals. Rotating a basis changes no observable, so asking whether the electrons are really in hybrids is asking which coordinate system nature prefers.

3 rungs · bonding
HHHNC3vprincipal axis C33 mirror planesno inversion centremay be polarcannot be chiralgroup recovered from the coordinates4 atoms

Point groups from coordinates

A molecule's symmetry is not a label to be looked up. It is decidable from the atom positions by searching for the operations that permute them, and the search either finds an operation or it does not.

3 rungs · symmetry
Tdorder 24E1 found8C38 found3C23 found6S46 found6σd6 foundA111111A2111-1-1E2-1200T130-11-1T2x, y, z30-1-115 representations for 5 classes · dimensions² sum to 24rows orthonormal and columns orthogonal, both checked before usecolumns counted on the molecule, characters tabulated24 operations

Character tables and reduction

A molecule's point group is a list of matrices, not a label. Generating them, sorting them into classes, and dividing by the group order turns any set of orbitals into a statement about how many energies there can be.

3 rungs · symmetry
ringlevel pattern (degeneracies, lowest first)shellπ energyC33 e⁻open1 unpaired3α + 3.000βC44 e⁻open2 unpaired4α + 4.000βC55 e⁻open1 unpaired5α + 5.854βC66 e⁻closed4n+2 (n = 1)6α + 8.000βC77 e⁻open1 unpaired7α + 8.543βC88 e⁻open2 unpaired8α + 9.657βfilled and then asked, not matched against a ruleamber = non-bonding

Aromaticity as a computed shell closure

Hückel's 4n+2 rule is not a rule. It is what comes out when every ring size is filled and asked whether its highest occupied shell came out full — and the machinery that answers does not know the phrase.

2 rungs · bonding
1s · 1sS = 0.38997sigma interactionseparation 2.8 bohrcontours at 50% of each densitythe signed product integrated over all spaceone electron

Overlap decides

Two orbitals interact in proportion to how much they overlap, and the sign of the overlap decides which of the two combinations is the lower in energy. It is one integral, and almost everything about bonding follows from it.

2 rungs · bonding
one scale across the plate1s0 radial · 0 angular2s1 radial · 0 angular2pz0 radial · 1 angulareach level solved for separately90% · one electron

Orbitals are not where the electron is

A many-electron atom has no exact orbitals at all. The orbital picture is a basis for an approximation — an extremely good one — and treating it as a description of reality is the source of most of the confusion in this subject.

1 rung · wrong
50% of the density|ψ| = 1.48e-190% of the density|ψ| = 3.94e-299% of the density|ψ| = 8.44e-31slevels solved for by integration, drawn at one scale

Say what it encloses

An orbital picture is a contour at a level somebody chose, and almost no source says which. Two textbooks can draw the same orbital at visibly different sizes with the same caption, and both be printed in good faith.

1 rung · orbitals
moleculegroupmay be polarmay be chiralwaterC2vyesno2 σcarbon dioxideD∞hnonohas iammoniaC3vyesno3 σmethaneTdnono6 σboron trifluorideD3hnono4 σhydrogen peroxideC2yesyesbromochlorofluoromethaneC1yesyesboth columns derived from the symbol, not from the bonds

The dipole is not a sum of bonds

Adding bond dipoles as vectors gets the easy cases right and rests on a quantity with several incompatible definitions. The symmetry argument is exact, needs no electronegativities, and says when the answer must be zero.

1 rung · wrong
PaulingdimensionlessMullikeneVAllred–RochowdimensionlessAllendimensionlessHHLiLiBeBeBBCCNNOOFFNaNaMgMgAlAlSiSiPPSSClClKKBrBrII12 inversions14 inversions2 inversionsSpearman between adjacent columns: 0.957 · 0.949 · 0.995 — high, and not oneranked, because the units do not comparefour definitions, four orderings

Electronegativity is not one quantity

Four scales, four definitions, four sets of units, and a defence — "they correlate well" — that answers a question nobody asked. Two scales can correlate at 0.99 and still put hydrogen on the wrong side of carbon.

1 rung · wrong
FFFSFFFOhprincipal axis C49 mirror planeshas an inversion centrecannot be polarcannot be chiralgroup recovered from the coordinates7 atoms

Hypervalency without d orbitals

Sulfur hexafluoride is not d²sp³ hybridised. The d orbitals are far too high in energy to contribute meaningfully, the bonding is three-centre four-electron, and the textbook account has been known to be wrong for fifty years.

1 rung · beyond
1s-1sσ overlapS = 0.39002pz-2pzσ overlapS = 0.45852px-2pxπ overlapS = 0.75291s-2pxforbiddenS = 0 exactly — no splittingoverlaps computed at 2.8 bohrone electron

Molecular orbital and valence bond

Two frameworks, taught as rivals, describing the same molecules. One starts from delocalised orbitals and localises; the other starts from localised bonds and delocalises. Pushed far enough they meet.

1 rung · bonding
ringlevel pattern (degeneracies, lowest first)shellπ energyC44 e⁻open2 unpaired4α + 4.000βC66 e⁻closed4n+2 (n = 1)6α + 8.000βC88 e⁻open2 unpaired8α + 9.657βC1010 e⁻closed4n+2 (n = 2)10α + 12.944βfilled and then asked, not matched against a ruleamber = non-bonding

Where two-centre bonding stops

A bond between two atoms is a special case, not the general one. Rings, clusters and metals are held together by orbitals spread over many centres, and the arithmetic that describes them is the arithmetic already used for benzene.

1 rung · beyond

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