192322-56-8

Upstream product

• 59344-64-8 tris(2,4,6-trimethylphenyl)bismuth 
• 7787-60-2 bismuth(III) chloride 

Relevant academic research and scientific papers

Understanding the origin of phosphorescence in bismoles: A synthetic and computational study

A series of bismuth heterocycles, termed bismoles, were synthesized via the efficient metallacycle transfer (Bi/Zr exchange) involving readily accessible zirconacycles. The luminescence properties of three structurally distinct bismoles were explored in detail via time-integrated and time-resolved photoluminescence spectroscopy using ultrafast laser excitation. Moreover, time-dependent density functional theory computations were used to interpret the nature of fluorescence versus phosphorescence in these bismuth-containing heterocycles and to guide the future preparation of luminescent materials containing heavy inorganic elements. Specifically, orbital character at bismuth within excited states is an important factor for achieving enhanced spin-orbit coupling and to promote phosphorescence. The low aromaticity of the bismole rings was demonstrated by formation of a CuCl π-complex, and the nature of the alkene-CuCl interaction was probed by real-space bonding indicators derived from Atoms-In-Molecules, the Electron Localizability Indicator, and the Non-Covalent Interaction index; such tools are of great value in interpreting nonstandard bonding environments within inorganic compounds.

Element-element bonds. VIII. Synthesis, molecular and crystal structure of dibromo(2,4,6-trimethylphenyl)bismuthane

Dichloro-(1) und dibromo(2,4,6-trimethylphenyl)bismuthane (2) are obtained in relatively high yields from metathesis reactions of the corresponding bismuth(III) halides with tris(2,4,6-trimethylphenyl)bismuthane. An X-ray structure determination of the dibromo derivative 2 (monoclinic, P21/c; a = 896.2(2); b = 1531.9(3); c = 1713.3(3) pm; β = 94.31(3)° at -100 ± 3 °C; Z = 8 molecules; R = 0.059) shows two crystallographically independent molecules to build up a zigzag chain via strong Bi-Br··Bi bridges (Bi-Br 282 and 281; Br··Bi 302 and 302 pm) and relatively weak n6-arene··Bi interactions (mean values Bi··C 348 and 359 pm); for sterical reasons one bromo substituent of each molecule is not involved in coordinative bonding (Bi-Br 262 and 261 pm). To allow a better comparison of Bi-Cipso bond lengths and arene··Bi contacts, relevant values of a greater number of related compounds have been compiled; for some of these examples arene··Bi interactions had not been reported before. Ir and Raman bands below 350 cm-1 are assigned to stretching frequencies of the BiCl2 (1) and BiBr2 (2) fragments, respectively. Keywords: Dichloro(2,4,6-trimethylphenyl)bismuthane: dibromo(2,4,6-trimethylphenyl)bismuthane; crystal structure; Bi-Br··Bi bridges: n6-arene··Bi contacts; ir and Raman data.