MolStudio Computational Chemistry
Complete Computational Chemistry Index

Chemical Equations, 3D Molecules, Titrations & Calculators Directory

Balanced Stoichiometric Reactions (24)
Redox & Halogens

KMnO₄ + HCl → KCl + MnCl₂ + Cl₂ + H₂O (Permanganate Oxidation of Chloride)

Classic 10-electron redox reaction reducing Mn(VII) in purple permanganate to Mn(II) while oxidizing chloride ions to chlorine gas.

Redox & Metals

Cu + HNO₃ → Cu(NO₃)₂ + NO + H₂O (Copper in Dilute Nitric Acid)

Dilute nitric acid acts as an oxidizing acid, dissolving metallic copper into blue Cu²⁺ nitrate solution and evolving nitric oxide (NO).

Ionic Redox

Cr₂O₇²⁻ + Fe²⁺ + H⁺ → Cr³⁺ + Fe³⁺ + H₂O (Ionic Charge-Balanced Redox)

Analytical redox titration equation balanced simultaneously for atomic conservation and net ionic charge (+24 on both sides).

Industrial Synthesis

N₂ + 3 H₂ → 2 NH₃ (Haber–Bosch Catalytic Ammonia Synthesis)

High-pressure catalytic nitrogen fixation over promoted iron catalyst (ΔH° = −92.2 kJ/mol), foundational to global fertilizer production.

Biochemistry

6 CO₂ + 6 H₂O → C₆H₁₂O₆ + 6 O₂ (Photosynthesis Stoichiometry)

Endergonic photochemical synthesis converting carbon dioxide and water into D-glucose and molecular dioxygen.

Biochemistry

C₆H₁₂O₆ + 6 O₂ → 6 CO₂ + 6 H₂O (Aerobic Glucose Oxidation)

Complete aerobic oxidation of glucose releasing ΔG°′ = −2870 kJ/mol across glycolysis, the citric acid cycle, and oxidative phosphorylation.

Single Displacement

Fe₂O₃ + 2 Al → 2 Fe + Al₂O₃ (Exothermic Thermite Reaction)

Intensely exothermic aluminothermic reduction (ΔH° = −851.5 kJ/mol) used for continuous rail welding.

Combustion

2 C₈H₁₈ + 25 O₂ → 16 CO₂ + 18 H₂O (Complete Octane Combustion)

Complete hydrocarbon combustion of iso-octane requiring 12.5 moles of O₂ per mole of fuel.

Coordination Chemistry

K₄[Fe(CN)₆] + 6 H₂SO₄ + 6 H₂O → 2 K₂SO₄ + FeSO₄ + 3 (NH₄)₂SO₄ + 6 CO

Multi-element coordination complex hydrolysis showcasing exact matrix balancing across 7 chemical species and 7 elements.

Industrial Synthesis

4 NH₃ + 5 O₂ → 4 NO + 6 H₂O (Ostwald Process over Pt–Rh Gauze)

First catalytic step of industrial nitric acid manufacture over platinum-rhodium gauze at 850 °C.

Acid–Base Neutralization

2 H₃PO₄ + 3 Ca(OH)₂ → Ca₃(PO₄)₂ + 6 H₂O (Polyprotic Neutralization)

Complete neutralization of triprotic phosphoric acid forming insoluble tricalcium phosphate.

Acid–Base Neutralization

H₂SO₄ + 2 NaOH → Na₂SO₄ + 2 H₂O (Diprotic Acid Neutralization)

Standard 1:2 stoichiometric neutralization between sulfuric acid and caustic soda.

Precipitation

Pb(NO₃)₂ + 2 KI → PbI₂↓ + 2 KNO₃ (Golden Rain Precipitation)

Double-displacement precipitation yielding brilliant hexagonal crystals of lead(II) iodide.

Precipitation

2 AgNO₃ + CaCl₂ → 2 AgCl↓ + Ca(NO₃)₂ (Argentometric Chloride Assay)

Gravimetric and Mohr argentometric precipitation of insoluble white silver chloride.

Decomposition

2 KClO₃ → 2 KCl + 3 O₂ (MnO₂-Catalyzed Laboratory Oxygen Generation)

Thermal decomposition of potassium chlorate catalyzed by manganese dioxide to generate pure O₂ gas.

Alkali Metals

2 Na + 2 H₂O → 2 NaOH + H₂↑ (Alkali Metal–Water Reaction)

Vigorous exothermic single-displacement reduction of water by metallic sodium.

Single Displacement

2 Al + 6 HCl → 2 AlCl₃ + 3 H₂↑ (Aluminum Dissolution in Acid)

Trivalent metal oxidation releasing 1.5 moles of H₂ gas per mole of aluminum consumed.

Industrial Synthesis

CH₄ + H₂O → CO + 3 H₂ (Steam Methane Reforming to Syngas)

Primary industrial route to hydrogen and synthesis gas over nickel catalyst at 750–900 °C.

Combustion

C₂H₅OH + 3 O₂ → 2 CO₂ + 3 H₂O (Bioethanol Combustion)

Clean combustion of ethanol biofuel (ΔH°c = −1367 kJ/mol).

Metallurgy

4 FeS₂ + 11 O₂ → 2 Fe₂O₃ + 8 SO₂ (Industrial Roasting of Iron Pyrite)

Sulfide ore calcination feeding SO₂ converters in contact-process sulfuric acid plants.

Acid–Base Gas Evolution

NaHCO₃ + CH₃COOH → CH₃COONa + H₂O + CO₂↑ (Bicarbonate & Acetic Acid)

Proton transfer forming unstable carbonic acid that immediately decomposes into carbon dioxide gas.

Analytical Iodometry

I₂ + 2 Na₂S₂O₃ → 2 NaI + Na₂S₄O₆ (Iodometric Thiosulfate Titration)

Quantitative analytical reaction behind Winkler dissolved-oxygen and iodometric assays.

Hydrolysis

CaC₂ + 2 H₂O → Ca(OH)₂ + C₂H₂↑ (Acetylene Generation from Calcium Carbide)

Rapid hydrolysis of acetylide salt producing ethyne gas and slaked lime.

Analytical Permanganometry

2 KMnO₄ + 5 H₂C₂O₄ + 3 H₂SO₄ → K₂SO₄ + 2 MnSO₄ + 10 CO₂ + 8 H₂O

Primary standard standardization of KMnO₄ solution against oxalic acid at 60 °C.

3D VSEPR Molecular Structures (20)
AX2E2 • sp³

Water (H2O)

Two lone pairs on sp³ oxygen compress the H–O–H bond angle from 109.5° down to 104.5°, creating a strong 1.85 D dipole.

AX4 • sp³

Methane (CH4)

Symmetric sp³ tetrahedral coordination around carbon cancels all four C–H bond dipoles identically to zero.

AX3E • sp³

Ammonia (NH3)

One axial lone pair on nitrogen repels the three N–H bonding pairs into a trigonal pyramid with 107.3° bond angles.

AX2 • sp

Carbon Dioxide (CO2)

Two double C=O bonds orient at 180° around sp-hybridized carbon; opposing C→O dipoles cancel completely.

AX3 • sp²

Boron Trifluoride (BF3)

Electron-deficient sp² boron forms an exact 120° trigonal planar geometry; three strong B–F dipoles sum to zero.

AX2E • sp²

Sulfur Dioxide (SO2)

Resonance-stabilized AX2E bent molecule with one sp² lone pair on sulfur, producing a net 1.63 D dipole moment.

AX3 • sp²

Formaldehyde (CH2O)

Trigonal planar sp² carbonyl center where the C=O double bond strongly pulls electron density, creating a 2.33 D dipole.

AX4 • sp³

Chloroform (CHCl3)

Asymmetric tetrahedral substitution (one H and three Cl atoms) breaks symmetry and yields a 1.04 D molecular dipole.

AX5 • sp³d

Phosphorus Pentachloride (PCl5)

Hypervalent sp³d trigonal bipyramid with two axial Cl atoms (180°) and three equatorial Cl atoms (120°).

AX4E • sp³d

Sulfur Tetrafluoride (SF4)

AX4E seesaw geometry: the lone pair occupies an equatorial position to minimize 90° steric repulsions.

AX3E2 • sp³d

Chlorine Trifluoride (ClF3)

AX3E2 T-shaped interhalogen where two equatorial lone pairs bend the axial F–Cl–F bond slightly inward to 87.5°.

AX2E3 • sp³d

Xenon Difluoride (XeF2)

Three equatorial lone pairs in an sp³d trigonal bipyramid leave the two fluorine atoms colinear at 180°.

AX6 • sp³d²

Sulfur Hexafluoride (SF6)

Perfectly octahedral sp³d² dielectric gas with six equidistant S–F bonds at 90° and zero dipole moment.

AX5E • sp³d²

Bromine Pentafluoride (BrF5)

AX5E square pyramidal molecule whose basal fluorine atoms tilt upward away from the lone pair to 84.8°.

AX4E2 • sp³d²

Xenon Tetrafluoride (XeF4)

AX4E2 square planar noble-gas compound with two trans lone pairs at 180° canceling all dipole vectors.

AX2 • sp

Hydrogen Cyanide (HCN)

Linear sp-hybridized molecule featuring a C≡N triple bond and a strong 2.98 D dipole pointing toward nitrogen.

AX3 (×2) • sp²

Ethene (Ethylene) (C2H4)

Rigid C=C π-bond locks all six atoms in a single plane with sp² hybridization and ~120° bond angles.

AX2 (×2) • sp

Ethyne (Acetylene) (C2H2)

Carbon-carbon triple bond (1 σ + 2 π) produces a rigid 180° rod-like linear hydrocarbon.

AX3 (Ring) • sp² (Delocalized π)

Benzene (C6H6)

Six sp² carbons form a regular 1.39 Å hexagon with six delocalized π electrons (Hückel 4n+2 aromaticity).

sp³ Chain + Bent –OH • sp³

Ethanol (C2H5OH)

Two tetrahedral sp³ carbons linked to a polar bent hydroxyl (–OH) group capable of hydrogen bonding.

Analytical & Physical Chemistry Calculators
M = m / (Mw × V) | m = M × Mw × V

Molarity & Solution Preparation Calculator

Compute molar concentration (mol/L), required solute mass (g), or solution volume (mL) for laboratory preparation.

C₁ × V₁ = C₂ × V₂

Stock Dilution Calculator (C₁V₁ = C₂V₂)

Determine exact aliquot volume V₁ of concentrated stock solution and solvent volume required to reach target concentration C₂.

pH = pKa + log₁₀([A⁻] / [HA])

Henderson-Hasselbalch Buffer pH Calculator

Calculate exact buffer pH, pOH, and buffer capacity ratio from weak acid pKa and conjugate base/acid concentrations.

ΔG° = ΔH° − T·ΔS° | Keq = exp(−ΔG° / RT)

Gibbs Free Energy (ΔG°) & Equilibrium Constant (Keq)

Evaluate reaction spontaneity, Gibbs free energy ΔG° (kJ/mol), and thermodynamic equilibrium constant Keq at any temperature.

Ecell = E°cell − (RT / nF) · ln(Q)

Nernst Equation & Galvanic Cell EMF Calculator

Compute non-standard galvanic cell potential Ecell (V) and electrical work ΔG from standard potential E°cell, electron transfer n, and reaction quotient Q.

A = ε · ℓ · c | %T = 10^(2 − A)

Beer-Lambert Law & UV-Vis Absorbance Calculator

Relate optical absorbance (A), percent transmittance (%T), molar absorptivity ε, cuvette path length ℓ, and concentration c.

ln(k₂ / k₁) = (Ea / R) · (1/T₁ − 1/T₂)

Arrhenius Activation Energy & Rate Multiplier

Compute how temperature accelerates reaction rate constant k₂/k₁ given activation energy Ea (kJ/mol).

N(t) = N₀ · (1/2)^(t / t½) | k = ln(2) / t½

First-Order Kinetics & Isotope Half-Life Calculator

Calculate remaining mass/activity N(t), decay constant k, and mean lifetime τ for first-order reactions and radioisotopes.