In:
Chemistry – A European Journal, Wiley, Vol. 27, No. 48 ( 2021-08-25), p. 12380-12387
Abstract:
Several boron compounds with 2‐(imidazo[1,5‐ a ]pyridin‐3‐yl)phenols, differentiated by the nature of the substituent (R) in the para position of the hydroxy group, have been synthesized and thoroughly characterized both in solution ( 1 H, 13 C, 11 B, 19 F NMR) and in the solid state (X‐ray). All derivatives displayed attractive photophysical properties like very high Stokes shift, high fluorescence quantum yields and a good photostability in solution. Time‐Dependent Density Functional Theory (TD‐DFT) calculations allowed to define the main electronic transitions as intra ligand transitions ( 1 ILT), which was corroborated by the Natural Transition Orbitals (NTOs) shapes. The HOMO‐LUMO energy gap was correlated to the electronic properties of the substituent R on the phenolic ring, as quantified by its σ p Hammett constant.
Type of Medium:
Online Resource
ISSN:
0947-6539
,
1521-3765
DOI:
10.1002/chem.202101520
Language:
English
Publisher:
Wiley
Publication Date:
2021
detail.hit.zdb_id:
1478547-X
Permalink