homecomplexesconformers (427 DB)IrP_D3methods

Ir[(C6H4)2PPh2]3 — conformer ensemble (D3)

Homoleptic Ir(III), Ir1P3C72H54, 130 atoms, charge 0, singlet (d6 low-spin; octahedral 6 Ir–C; 3 non-coordinating phosphonium P+). One-off decision-critical complex, not part of the 427-complex browser DB.
188
Distinct minima
10.25
ΔE range kcal/mol
125
within 1 kcal/mol
617
coord-valid / seeds
40
CENSO ΔG (subset)
conformer 1 / 188  ·  ΔE(GFN2) — kcal/mol  ·  Boltzmann —%
⬇ full ensemble .xyz (188) meta.json CENSO ΔG.json input .mol
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rank#ΔE kcal/molpop %ΔG kcal/molpopG %
Method: CREST(iMTD-GC,GFN2) -> xtb --opt normal (GFN2) -> proper-Kabsch+E dedup -> coord/same-graph filter → GFN2 electronic ranking + Boltzmann (298 K) → CENSO xtb-backend free energies (Gtot = E + GmRRHO(bhess) + ΔGsolv(ALPB, MeCN)) on the low-E subset (40 minima, ΔG span 0.49 kcal/mol). 616 CREST(iMTD-GC) frames → 617 seeds → 617 coordination-valid same-graph → 188 distinct minima (proper-rotation Kabsch, ΔE>0.1 kcal/mol AND RMSD>0.5 Å).

Landscape: very flat — D3 symmetry + 6 pendant PPh2 phenyl rotations + Δ/Λ helicity give many near-degenerate arrangements. Proper-rotation Kabsch does not merge Δ/Λ enantiomers or symmetry-permuted rotamers, so the 188 count is inflated by symmetry/enantiomer duplicates of identical energy; the physically distinct conformational families are far fewer. At 298 K the complex populates a broad, flat ensemble of near-isoenergetic rotamers.