CCl2O
Phosgene · Carbonyl dichloride
Phosgene is a highly reactive, insulating carbonyl halide primarily utilized as a critical intermediate in the large-scale production of plastics and specialty chemicals.
About Phosgene
Phosgene is a simple yet potent carbonyl halide characterized by its insulating electronic nature. As a molecule that sits near the thermodynamic hull, it remains a subject of significant interest for its accessibility and reactivity in chemical synthesis. Its structure is defined by a central carbon atom double-bonded to oxygen and single-bonded to two chlorine atoms.
This compound serves as a vital building block in industrial chemistry, particularly in the production of polymers and various organic derivatives. Its ability to act as a chlorinating and carbonylating agent makes it indispensable for manufacturing polyurethanes and polycarbonates, despite the stringent safety protocols required for its handling.
Key Properties
Cross-validated computational properties for Phosgene, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CCl2O. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for CCl2O, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 4.56 | 0.0147 | -5.519 | 1.82 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.27 |
| P1 (No. 1) | Triclinic | — | — | — | 2.22 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.83 |
| — | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.50 |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 1.35 |
| P1 (No. 1) | Triclinic | — | — | — | 1.30 |
| P1 (No. 1) | Triclinic | — | — | — | 1.33 |
| No. 0 | unknown | — | — | — | 0.49 |
Applications
Where Phosgene is used.
Frequently Asked Questions
Common questions about Phosgene, answered from cross-validated data.
What is CCl2O?
Phosgene is a highly reactive, insulating carbonyl halide primarily utilized as a critical intermediate in the large-scale production of plastics and specialty chemicals.
What is CCl2O used for?
What is the band gap of CCl2O?
Is CCl2O a metal, semiconductor, or insulator?
Is CCl2O thermodynamically stable?
What is the crystal structure of CCl2O?
What is the density of CCl2O?
How many polymorphs of CCl2O are known?
What elements does CCl2O contain?
Where does the data for CCl2O come from?
How It Compares
As a standalone carbonyl halide, this compound represents a fundamental building block in industrial chemistry. Unlike more complex organic halides, its structural simplicity allows it to function as a versatile precursor for a wide range of chemical syntheses, setting a benchmark for reactivity within its class.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- alexandria — Data from alexandria.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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