| Identification | Back Directory | [Name]
2，9-dibromo-1,10-phenanthroline | [CAS]
39069-02-8 | [Synonyms]
2,9-dibroMo
Dibromo , Phenanthroline
2,9-dibromo-o-phenanthroline
2,9-dibroMo-1,1phenanthroline
2,9-dibromo-1,10-phenthroline
2，9-dibromo-1,10-phenanthroline
1,10-Phenanthroline, 2,9-dibroMo-
2，9-dibromo-1,10-phenanthroline USP/EP/BP
(7-CHLORO-3,6-DIMETHYL-4-OXO-3,4-DIHYDRO-2-QUINAZOLINYL)METHYL ACETATE | [EINECS(EC#)]
1312995-182-4 | [Molecular Formula]
C12H6Br2N2 | [MDL Number]
MFCD16038623 | [MOL File]
39069-02-8.mol | [Molecular Weight]
337.997 |
| Raw materials And Preparation Products | Back Directory | [Raw materials]
2,9-Dichloro-1,10-phenanthroline-->1,10-Phenanthrolin-2(1H)-one, 9-bromo-1-methyl--->5H-[1,4]Diazepino[1,2,3,4-lmn][1,10]phenanthroline-3,9-dione, 6,7-dihydro- | [Preparation Products]
2,9-dibromo-1,10-phenanthroline-5,6-dione |
| Questions And Answer | Back Directory | [Structure]
C12H6Br2N2, orthorhombic, Pna21 (no. 33), a = 19.6816(9) ?, b = 4.6554(2) ?, c = 11.8795(6) ?, V = 1088.47(9) ?3, Z = 4, Rgt(F) = 0.043, wRref(F2) = 0.107, T = 293 K. A stable one-dimensional (1D) layered structure is formed by π???π stacking interactions between 2,9-dibromo-1,10-phenanthroline molecules that pack along the crystallographic b-axis. The quantum chemical calculation shows the interaction energy between 2,9-dibromo-1,10-phenanthroline molecules is ?9.22 kcal/mol. The 1D layered structures are linked to form a two-dimensional (2D) sheet via C2—H2???Br2 hydrogen bonds with d(H2???Br2) = 3.028 ? and <(C2—H2???Br2) = 158.55°. The 2D sheets pack dispersive interactions to construct the three-dimensional (3D) crystal structure. Compared to the π???π stacking interaction, the aforementioned C2—H2???Br2 hydrogen bond is much weaker. At the ωB97X-D/def2-TZVPP theory level, the interaction energy of the C2—H2???Br2 hydrogen bond is ?2.48 kcal/mol. |
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