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A Window into the Workings of anti-B₁₈H₂₂ Luminescence—Blue-Fluorescent Isomeric Pair 3,3'-Cl₂-B₁₈H₂₀and 3,4'-C_l2-B₁₈H₂₀ (and Others)

Lookup NU author(s): Professor William Clegg, Dr Paul Waddell

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Author(s): Ehn M, Bavol D, Bould J, Strnad V, Litecka M, Lang K, Kirakci K, Clegg W, Waddell PG, Londesorough MGS

Publication type: Article

Publication status: Published

Journal: Molecules

Year: 2023

Volume: 28

Issue: 11

Online publication date: 01/06/2023

Acceptance date: 30/05/2023

Date deposited: 01/06/2023

ISSN (electronic): 1420-3049

Publisher: MDPI AG

URL: https://doi.org/10.3390/molecules28114505

DOI: 10.3390/molecules28114505

Data Access Statement: DFT calculations for the chlorinated boranes described here were performed using the Gaussian 09 package [24] at the B3LYP/6-311++G(d,p) level for all atoms. Frequency analyses were carried out to confirm the validity of minima. GIAO NMR nuclear shielding predictions were performed at the appropriate level on the final optimised geometries and the calculated boron nuclear shielding values were related to chemical shifts d(11B) by comparison with the computed value for B2H6 which was taken to be d( 11B) +16.6 ppm relative to the F3B.OEt2 at 0.0 ppm. Zero-point corrected energy calculations were performed using the Gaussian 16W package source at the B3LYP/cc-pVDZ level for all atoms.

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