PBr3
Phosphorus tribromide · Phosphorus(III) bromide
Phosphorus tribromide is a stable chemical compound primarily used as a reagent to introduce bromine into organic molecules.
About Phosphorus tribromide
Phosphorus tribromide is a thermodynamically stable inorganic compound characterized by its insulating electronic properties. It exists as a molecular species that serves as a critical reagent in chemical transformations, particularly those involving the conversion of alcohols to alkyl bromides.
Due to its high reactivity as a brominating agent, it is an essential tool in synthetic laboratories. Its role is defined by its ability to facilitate specific functional group modifications, making it a staple in the production of fine chemicals and pharmaceutical intermediates.
Key Properties
Cross-validated computational properties for Phosphorus tribromide, aggregated across 3 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.
Reported Structures
Lowest-energy structures reported for PBr3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 3.34 | 0.0000 | -3.369 | 3.22 |
| P1 (No. 1) | Triclinic | — | — | — | 2.77 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.94 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.65 |
| C2 (No. 5) | Monoclinic | — | — | — | 6.63 |
| P1 (No. 1) | Triclinic | — | — | — | 3.49 |
| P1 (No. 1) | Triclinic | — | — | — | 2.24 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.79 |
| P1 (No. 1) | Triclinic | — | — | — | 2.96 |
| Pm (No. 6) | Monoclinic | — | — | — | 6.27 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 2.57 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 2.52 |
Applications
Where Phosphorus tribromide is used.
Frequently Asked Questions
Common questions about Phosphorus tribromide, answered from cross-validated data.
What is PBr3?
Phosphorus tribromide is a stable chemical compound primarily used as a reagent to introduce bromine into organic molecules.
What is PBr3 used for?
What is the band gap of PBr3?
Is PBr3 a metal, semiconductor, or insulator?
Is PBr3 thermodynamically stable?
What is the crystal structure of PBr3?
What is the density of PBr3?
How many polymorphs of PBr3 are known?
What elements does PBr3 contain?
Where does the data for PBr3 come from?
How It Compares
As a standalone member of its chemical class in this context, phosphorus tribromide represents a fundamental example of a stable phosphorus-halogen compound. It is highly regarded for its predictable reactivity and structural integrity, serving as a benchmark for synthetic utility in organic chemical processes.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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