Fluorescence of 4- and 5-nitro isocarbostyryl derivatives revisited
Spectral properties of several selected nitro substituted isocarbostyrils (I, isoquinoline-2H-1-ones) were discovered in our research group several decades ago. These relatively small molecules demonstrated unusual spectral behavior: they were highly solvatochromic and 5-nitro-I appeared fluorescent...
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| Format: | Article |
| Language: | English |
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V. N. Karazin Kharkiv National University
2022-09-01
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| Series: | Вісник Харківського національного університету: Серія xімія |
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| Online Access: | https://periodicals.karazin.ua/chemistry/article/view/23064 |
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| _version_ | 1841549935906914304 |
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| author | Liudmyla Chepeleva Andrey Doroshenko |
| author_facet | Liudmyla Chepeleva Andrey Doroshenko |
| author_sort | Liudmyla Chepeleva |
| collection | DOAJ |
| description | Spectral properties of several selected nitro substituted isocarbostyrils (I, isoquinoline-2H-1-ones) were discovered in our research group several decades ago. These relatively small molecules demonstrated unusual spectral behavior: they were highly solvatochromic and 5-nitro-I appeared fluorescent in solvents of intermediate-to-high polarity. UV-vis spectra of the title compounds were studied previously both experimentally and theoretically, however, on the quite low level of quantum theory (π-electronic approximation). The aim of the current communication is to reconsider them on DFT/TDDFT level with the account of the nπ* states localized on NO2-group spin-orbit coupling analyses and radiationless intersystem crossing (ISC) process, which regulates the fluorescent properties of nitro-substituted aromatic compounds.
Received 27.09.2022
Accepted 29.11.2022 |
| format | Article |
| id | doaj-art-79f364510b7243f899c2f7b3c527e196 |
| institution | Kabale University |
| issn | 2220-637X 2220-6396 |
| language | English |
| publishDate | 2022-09-01 |
| publisher | V. N. Karazin Kharkiv National University |
| record_format | Article |
| series | Вісник Харківського національного університету: Серія xімія |
| spelling | doaj-art-79f364510b7243f899c2f7b3c527e1962025-01-10T11:26:36ZengV. N. Karazin Kharkiv National UniversityВісник Харківського національного університету: Серія xімія2220-637X2220-63962022-09-0139212910.26565/2220-637X-2022-39-0223064Fluorescence of 4- and 5-nitro isocarbostyryl derivatives revisitedLiudmyla Chepeleva0Andrey Doroshenko1V. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61022, UkraineV. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv, 61022, UkraineSpectral properties of several selected nitro substituted isocarbostyrils (I, isoquinoline-2H-1-ones) were discovered in our research group several decades ago. These relatively small molecules demonstrated unusual spectral behavior: they were highly solvatochromic and 5-nitro-I appeared fluorescent in solvents of intermediate-to-high polarity. UV-vis spectra of the title compounds were studied previously both experimentally and theoretically, however, on the quite low level of quantum theory (π-electronic approximation). The aim of the current communication is to reconsider them on DFT/TDDFT level with the account of the nπ* states localized on NO2-group spin-orbit coupling analyses and radiationless intersystem crossing (ISC) process, which regulates the fluorescent properties of nitro-substituted aromatic compounds. Received 27.09.2022 Accepted 29.11.2022https://periodicals.karazin.ua/chemistry/article/view/23064isoquinoline-2h-1-oneisocarbostyrilnitro groupuv-vis absorption and fluorescence spectraradiationless decayintersystem crossingessa approach |
| spellingShingle | Liudmyla Chepeleva Andrey Doroshenko Fluorescence of 4- and 5-nitro isocarbostyryl derivatives revisited Вісник Харківського національного університету: Серія xімія isoquinoline-2h-1-one isocarbostyril nitro group uv-vis absorption and fluorescence spectra radiationless decay intersystem crossing essa approach |
| title | Fluorescence of 4- and 5-nitro isocarbostyryl derivatives revisited |
| title_full | Fluorescence of 4- and 5-nitro isocarbostyryl derivatives revisited |
| title_fullStr | Fluorescence of 4- and 5-nitro isocarbostyryl derivatives revisited |
| title_full_unstemmed | Fluorescence of 4- and 5-nitro isocarbostyryl derivatives revisited |
| title_short | Fluorescence of 4- and 5-nitro isocarbostyryl derivatives revisited |
| title_sort | fluorescence of 4 and 5 nitro isocarbostyryl derivatives revisited |
| topic | isoquinoline-2h-1-one isocarbostyril nitro group uv-vis absorption and fluorescence spectra radiationless decay intersystem crossing essa approach |
| url | https://periodicals.karazin.ua/chemistry/article/view/23064 |
| work_keys_str_mv | AT liudmylachepeleva fluorescenceof4and5nitroisocarbostyrylderivativesrevisited AT andreydoroshenko fluorescenceof4and5nitroisocarbostyrylderivativesrevisited |