The effect of halides and coordination mode of 4-amino-2,1,3-benzothiadiazole on the luminescence properties of its Zn complexes Научная публикация
| Журнал |
CrystEngComm
ISSN: 1466-8033 |
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| Вых. Данные | Год: 2022, Том: 24, Номер: 47, Страницы: 8256-8265 Страниц : 10 DOI: 10.1039/d2ce01215d | ||||||
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Реферат:
We report a systematic study of the structure–luminescence relationship of novel coordination compounds
[ZnL2Br2] (1), [ZnLBr2]n (2), [ZnL2I2] (3) and [ZnLI2]n (4) with 4-amino-2,1,3-benzothiadiazole (L). Variation of
the halide and reaction conditions resulted in the formation of four structural types that differ from each
other by the coordination mode of L and spatial geometry of the complexes. Drastic differences in the
photophysical properties of the compounds were considered in terms of the electronic and
stereochemical effects of the halide co-ligands, as well as in terms of the coordination mode of L. The
results are discussed by means of TD-DFT quantum chemical calculations in comparison with the
previously reported chloride, [ZnL2Cl2]. To interpret electronic transitions in coordination polymer 4, we
performed calculations of finite-fragment cropped models, which are quite a common approximation used
for coordination polymers. However, the finite models of different length gave questionable results. To
overcome this problem, TD-DFPT calculations using a periodic model were performed, which gave a more
correct interpretation of the electronic transitions. Compound 1 features a dual-band emission spanning
the entire visible region. The long wavelength band is attributed to free L as a dopant in crystals of 1
implying the energy transfer from the excited state of the complex to L. Iterative treatment of the powder
with hexane can control the doping concentration of L and, as a consequence, the emission colour. The
prepared film of 1 in a polystyrene matrix shows a similar emission, but with increased intensity of the long
wavelength band, which results in a warmer luminescent colour.
Библиографическая ссылка:
Pylova E.K.
, Khisamov R.M.
, Bashirov D.A.
, Sukhikh T.S.
, Konchenko S.N.
The effect of halides and coordination mode of 4-amino-2,1,3-benzothiadiazole on the luminescence properties of its Zn complexes
CrystEngComm. 2022. V.24. N47. P.8256-8265. DOI: 10.1039/d2ce01215d WOS Scopus OpenAlex
The effect of halides and coordination mode of 4-amino-2,1,3-benzothiadiazole on the luminescence properties of its Zn complexes
CrystEngComm. 2022. V.24. N47. P.8256-8265. DOI: 10.1039/d2ce01215d WOS Scopus OpenAlex
Идентификаторы БД:
| Web of science: | WOS:000885068600001 |
| Scopus: | 2-s2.0-85142379587 |
| OpenAlex: | W4312693263 |