tooluniverse-inorganic-physical-chemistry

name tooluniverse-inorganic-physical-chemistry description Inorganic chemistry, physical chemistry, and materials science — crystal structures, coordination chemistry, lattice parameters, thermodynamic properties, electronic structure. Use for unit cell volume calculations, coordination geometry, materials property estimation, and inorganic-mechanism reasoning. Complementary to tooluniverse-organic-chemistry. disable-model-invocation true Inorganic & Physical Chemistry Reasoning Strategy 1. Crystal Structure Questions When given crystal structure data , always COMPUTE don't guess: Calculate unit cell volume for the crystal system: Cubic: V = a^3 Tetragonal: V = a^2 * c Orthorhombic: V = a * b * c Monoclinic: V = a * b * c * sin(beta) Triclinic: V = a b c * sqrt(1 - cos^2(alpha) - cos^2(beta) - cos^2(gamma) + 2*cos(alpha)*cos(beta)*cos(gamma)) Hexagonal: V = a^2 * c * sqrt(3)/2 Verify density : d = (Z * M) / (V * Na * 1e-24) where V in ų, M in g/mol, Na = 6.022e23 Preferred : Use CrystalStructure_validate tool (via MCP/SDK). Fallback : python3 skills/tooluniverse-organic-chemistry/scripts/crystal_validator.py --a X --b Y --c Z --alpha A --beta B --gamma G --Z N --MW M --density D For batch comparison (find the wrong dataset): Save datasets as JSON array and use --datasets path/to/datasets.json 2. Bonding & Covalency Questions Key reasoning patterns : Covalency = orbital mixing between metal and ligand. Greater overlap = more covalent. Lanthanide/actinide : 4f orbitals of Ce(IV) typically show ENHANCED covalent mixing vs Ce(III) — more contracted 4f in higher oxidation states increases overlap with ligand orbitals But : Enhanced covalency does NOT always mean stronger bonds — it depends on the specific orbital interactions d-block vs f-block : d-orbitals have more radial extension → stronger covalent bonds than f-orbitals Nephelauxetic effect : Reduced electron-electron repulsion in complexes → indicates covalency. Larger effect = more covalent. 3. Noble Gas Chemistry Xe compounds : XeF2 (linear), XeF4 (square planar), XeF6 (distorted octahedral) XeF4 synthesis : Requires Xe + F2 at elevated temperature (400°C) and pressure. Can also form at lower temperatures with specific methods (UV photolysis, electric discharge) Key : Temperature thresholds matter for synthesis efficiency. LOOK UP DON'T GUESS — search literature for specific synthesis conditions. 4. Symmetry & Point Groups Identify the molecular shape Find symmetry elements: C_n axes, mirror planes (σ_h, σ_v, σ_d), inversion center (i), improper rotation (S_n) Use python3 skills/tooluniverse-organic-chemistry/scripts/chemistry_facts.py point_groups for point group lookup Optical activity : Requires absence of improper rotation axes (S_n, including σ = S_1 and i = S_2). Chiral point groups: C_1, C_n, D_n, T, O, I Crystal classes with optical activity : Piezoelectric non-centrosymmetric classes that lack mirror planes and inversion 5. Thermodynamics & Kinetics COMPUTE DON'T ESTIMATE — write Python code for: Gibbs free energy: ΔG = ΔH - TΔS Equilibrium constant: K = exp(-ΔG/RT) Arrhenius equation: k = A * exp(-Ea/RT) Nernst equation: E = E° - (RT/nF) * ln(Q) Clausius-Clapeyron: ln(P2/P1) = -ΔH_vap/R * (1/T2 - 1/T1) 6. Solubility & Equilibrium Calculations Preferred : Use EquilibriumSolver_calculate tool (via MCP/SDK) with type , ksp , stoich , and other parameters. Fallback: run equilibrium_solver.py directly. # Simple Ksp: MaXb(s) <-> aM + bX python3 skills/tooluniverse-inorganic-physical-chemistry/scripts/equilibrium_solver.py \ -- type ksp_simple --ksp 5.3e-27 --stoich 1:3 # Ksp + complex formation (e.g., Al(OH)3 in water with Al(OH)4- complex) python3 skills/tooluniverse-inorganic-physical-chemistry/scripts/equilibrium_solver.py \ -- type ksp_kf --ksp 5.3e-27 --kf 1.1e33 --stoich 1:3 # Common ion effect (e.g., AgCl in 0.1M NaCl) python3 skills/tooluniverse-inorganic-physical-chemistry/scripts/equilibrium_solver.py \ -- type common_ion --ksp 1.77e-10 --stoich 1:1 --common-ion 0.1 Key points : ksp_kf mode solves the full charge-balance system numerically (Newton's method) — accounts for free cation, complex anion, and OH-/H+ simultaneously For MX_b + X- <-> MX_(b+1)- , K_overall = Ksp * Kf common_ion mode uses bisection to solve the exact Ksp expression with extra ion concentration Always specify --stoich a:b matching the salt formula (e.g., 1:3 for Al(OH)3, 1:2 for CaF2, 1:1 for AgCl) 7. Spectroscopy Interpretation UV-Vis : d-d transitions (weak, Laporte forbidden), LMCT/MLCT (strong), π→π* (organic) IR : Functional group region (4000-1500 cm⁻¹), fingerprint (1500-400 cm⁻¹) NMR : Chemical shift indicates electronic environment. For counting peaks, identify symmetry-equivalent protons. For peak counting : Draw the structure, identify all symmetry operations, group equivalent H atoms. Use python3 skills/tooluniverse-organic-chemistry/scripts/chemistry_facts.py for reference data. Available Tools Tool Use For PubChem_get_CID_by_compound_name Get compound CID from name PubChem_get_compound_properties_by_CID Detailed compound data by CID ChEMBL_search_molecules Bioactive compounds PubMed_search_articles Literature on synthesis conditions, properties CrystalStructure_validate tool (or crystal_validator.py fallback) Verify crystal structure data consistency EquilibriumSolver_calculate tool (or equilibrium_solver.py fallback) Ksp, complex formation, common-ion solubility LOOK UP DON'T GUESS Noble gas compound synthesis conditions vary by method — search literature before answering Crystal structure parameters must be computed, not estimated Bonding descriptions (covalent vs ionic) require specific orbital considerations — don't generalize from one system to another