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Synthesis, Structure and Density Functional Theory Calculations of a Novel Photoluminescent trisarylborane-bismuth(III) Complex

Synthesis, Structure and Density Functional Theory Calculations of a Novel Photoluminescent trisarylborane-bismuth(III) Complex

Hazem Amarne, Wissam Helal, Suning Wang

Luminescence. 2019 Nov;34(7):731-738.

PMID: 31251465

Abstract:

A novel trisarylborane-Bi(III) complex, tris(4-(dimesitylboryl)phenyl)bismuthine [Bi(PhBMes2 )3 ], in which (Ph = phenyl, and Mes = mesityl), was synthesized via the reaction of bismuth (III) chloride (BiCl3 ) with three equivalents of lithiated (4-bromophenyl)- dimesitylborane [BrPhBMes2 ]. The new trisarylbismuthine was characterized by elemental analysis, ultraviolet-visible (UV-vis) spectroscopy, and NMR (1 H and 13 C) spectroscopy. The molecular structure of Bi(PhBMes2 )3 in the solid state was determined using single-crystal X-ray diffraction analysis, which showed short intermolecular C-H···H-C contact. The complex is a fluorescent emitter (λmax = 395 nm) at room temperature and a phosphorescent emitter (λmax = 423 nm) at 77 K, which displayed a long lifetime of 495 ms. The UV-vis transitions were investigated using density function theory (DFT) and time-dependent (TD)-DFT calculations. Natural bond orbital analysis showed that the bismuth (III) center was mainly Lewis acidic in nature.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP7787602	Bismuth(III) chloride		7787-60-2	Price

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