jacs-figures

Schemes, Structures, and Figures (ACS Style) (jacs-figures)

When to trigger

• Reaction schemes, mechanism cycles, or structure drawings need building
• Spectra/plots are cluttered, mislabeled, or unreadable
• Figures don't follow ACS conventions (fonts, bond lengths, panel labels)
• The TOC/abstract graphic needs designing

Figure types and what each must do

| Figure type | Must convey | Common tool |

|-------------|-------------|-------------|

| Reaction scheme | Substrate → product, conditions, yield/ee under the arrow | ChemDraw |

| Scope figure | Generality at a glance; products with yields/ee; failures noted | ChemDraw |

| Mechanism / catalytic cycle | Stoichiometry-balanced steps; oxidation states; key intermediates | ChemDraw |

| Spectra (NMR/IR/UV-vis) | Axes, units, assignments of diagnostic peaks | MestReNova / Origin |

| Crystal structure (ORTEP) | Thermal ellipsoids (with % probability), labeled key atoms, H omitted as stated | Mercury / OLEX2 |

| Property/kinetics plot | Variables, units, error bars, fit + equation | Origin / Matplotlib |

| TOC graphic | The central advance in one glance | ChemDraw + Illustrator |

ACS drawing conventions (ChemDraw)

• Use ACS document settings (consistent bond length, line width, atom-label font).
• Stereochemistry: explicit wedges/hashes; consistent depiction across all schemes.
• Conditions sit over the arrow (reagents) and under (solvent, T, time); yields by the product.
• Number compounds in bold consistently; the same number means the same structure everywhere.
• Charges, lone pairs, and formal oxidation states shown where mechanistically relevant.

Spectra and data plots

• Label axes with quantity and unit (δ / ppm; wavenumber / cm⁻¹; m/z; nm).
• Annotate the diagnostic peaks that support the claim; don't dump raw, unlabeled traces in the main text (full spectra go to SI).
• Crystal-structure figures: state ellipsoid probability (e.g., 50%), which H atoms are omitted, and symmetry-generated atoms.
• Plots: include error bars / replicate info and the fitted model; state n.

TOC graphic craft (the most-seen image of the paper)

The abstract graphic is the paper's storefront — it appears in the issue TOC,

alerts, and search results at thumbnail size. Design for that scale:

• One idea only. The single transformation, concept, or property — not a

collage of every scheme. If the advance is selectivity, show the two possible

products and mark which one forms.

• Structures over prose. A substrate→product pair with one annotated arrow

beats any sentence; keep text to a few words (e.g., "24 examples, up to 97% ee").

• Legible at thumbnail. Bond lines and labels must survive reduction; test

by zooming the export to ~25%.

• Match the abstract's claim. Editors compare the two; a graphic promising

more than the text is a credibility leak.

• Follow the current ACS size/aspect specification for abstract graphics — check

the author page rather than reusing an old template.

Caption discipline (worked micro-edit)

• Before: "Figure 2. NMR spectra of the reaction."
• After: *"Figure 2. ¹H NMR spectra (400 MHz, CD₂Cl₂, 25 °C) of the reaction of

1 with 2a: (a) t = 0; (b) t = 30 min, showing the hydride resonance of

intermediate 3 at δ −8.4 (d, J = 12 Hz)."*

A JACS caption names the technique, conditions, and the diagnostic feature the

reader should find — it argues the claim, it does not merely label the image.

Scope-figure craft

• Group products by substrate class with a one-line class header; readers scan

for their own chemistry.

• Print yield and ee/er under every structure; mark limitations honestly

(footnote lower-yielding or failed cases rather than deleting them).

• Highlight the hardest examples (drug-like, sterically encumbered, previously

unreactive) — these carry the generality argument, so give them visual room.

Composition and accessibility

• One consistent color palette; ensure meaning survives grayscale and color-vision deficiency (don't rely on red/green alone).
• Panel labels (a, b, c) match the caption order; captions are self-contained (a reader gets the point without the text).
• Export vector where possible; raster at the resolution ACS specifies per figure type.
• Keep figure count disciplined; merge related panels rather than proliferating figures.

Checklist

• [ ] Every compound number in figures matches the text and SI
• [ ] Scheme conditions (reagents/solvent/T/time) and yields present
• [ ] Mechanism steps are mass- and charge-balanced
• [ ] ORTEP states ellipsoid % and omitted atoms
• [ ] Spectra/plots have labeled axes, units, and annotated diagnostic peaks
• [ ] Color works in grayscale and for color-blind readers
• [ ] TOC graphic encodes the advance and meets ACS size rules

Anti-patterns

• Inconsistent compound numbering between scheme, text, and SI
• Catalytic cycle that is not balanced or omits the oxidant/reductant
• Spectra pasted as low-res screenshots with no axis labels
• ORTEP without ellipsoid probability or H-atom statement
• Decorative TOC graphic that doesn't show the chemistry
• Rainbow plots unreadable in grayscale

Output format

【Figures】list with purpose of each
【Numbering consistent?】Y/N
【Schemes】conditions + yields present? Y/N
【Mechanism balanced?】Y/N
【ORTEP】ellipsoid % + omitted atoms stated? Y/N
【Accessibility】grayscale/colorblind safe? Y/N
【TOC graphic】encodes advance? Y/N
【Next】jacs-supplementary (full spectra) → jacs-writing-style

Related resources

• [../../resources/external_tools.md](../../resources/external_tools.md) — ChemDraw, Mercury/ORTEP, plotting and figure-assembly tools