Molecule Workbench

Draw or paste a structure, inspect the 3D view, and keep core molecule details visible.

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Molecule Information JSME / SMILES input

Structure ID Name SMILES / InChI / IUPAC Use Case Batch / Project Sample Module

Current SMILES

[Fe+2].c1ccc[cH-]1.c1ccc[cH-]1

Battery Li+ · 0.76 Å · coordination 4–6 · V vs. Li/Li+

Experimental evidence workspace

Battery Chemist Dataset

Reconcile measured electrochemistry, molecular role, ion compatibility, and formulation context before advancing a candidate.

Experimental Predicted Formulation context

Benchmark trace · Ferrocene

Reference aligned

Potential / V vs. Fc/Fc⁺Current / µA121 points

Same reference scale · direct comparison

ExperimentalCV onset method

−0.62 → 1.58 V

PredictedModel v2.4 · implicit solvent

−0.49 → 1.47 V

E_ox residual−0.11 Vwithin ±0.15 V target

E_red residual+0.13 Vwithin ±0.15 V target

ΔESW−0.24 Vmodel underestimates

Offsets are shown so the transformation remains auditable

Measured potential From → To

Converted potential3.82 V0.42 + 3.40 V offset

Assumption: 25 °C; Fc/Fc⁺ = +0.40 V vs. SHE, Li/Li⁺ = −3.00 V vs. SHE. Junction and solvent-specific shifts are not corrected.

Functional role

Compatible carrier

6 candidates

Candidate	Functional tag	Carrier compatibility	Coordination environment	Evidence
FerroceneEM-REF-FC	Redox mediator	Li⁺Na⁺K⁺	Outer-sphere · weak coordination	CV verified
9,10-AnthraquinoneEM-AQ-014	Anolyte	Li⁺Na⁺K⁺Mg²⁺	O,O-bidentate · CN 4–6	Predicted
DM-benzoquinoneEM-BQ-022	Catholyte	Li⁺Na⁺	Carbonyl O · CN 4	CV verified
Ethylene carbonateEM-SOL-003	Non-aqueous solvent	Li⁺Na⁺Mg²⁺Zn²⁺	Carbonyl O · first shell	Measured
Vinylene carbonateEM-ADD-008	SEI / CEI additive	Li⁺Na⁺	O,O-chelate · reduction active	Cell tested
FECEM-INT-011	Interphase precursor	Li⁺Mg²⁺Zn²⁺	Carbonyl O · CN 4–6	Literature