Theoretical Studies in Cluster Chemistry — OR — Synthesis: a Ph Adjustment of Ph.D.

My doctoral thesis is a computational-chemistry dissertation carried out inside a deliberate philosophical frame. Two bodies of quantum-chemical work — a survey of hydrogen-rich metallaborane clusters and a study of the sulfite reductase active site — are held within a wider reflection on the foundations of chemistry that I call Quale Mechanics. The title’s pun (Ph / pH) announces the intent: to re-acidify the philosophy in a Ph.D.

On the cluster side, I mapped the preferred structures of a large family of dimetallaboranes and tested them against the Wade–Mingos electron-counting rules; several of the predicted structures were later confirmed by experiment. On the bioinorganic side, the work builds to an electron-transport answer to a long-standing question — why does sulfite reductase use siroheme rather than ordinary heme? — showing that the modified macrocycle channels electrons to the catalytic iron while suppressing the routes that would leave the porphyrin vulnerable to side reactions.

Running beneath both is a single thread: that the covalent bond is best understood not as a thing but as a stabilized Fermi heap — an image, in Plato’s sense, of the underlying wavefunction. The thesis follows that idea from the four stages of knowledge in the opening chapter to the closing claim that the chemical bond, strictly speaking, belongs to the class of things that are not.