Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission Spectra
A comprehensive study of the molecular structure of aza-BODIPY and its derivatives, obtained by introduction of one or more substituents, was carried out. We considered the changes in the characteristics of the electronic and geometric structure of the unsubstituted aza-BODIPY introducing the follow...
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MDPI AG
2020-11-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/25/22/5361 |
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| author | Alexander E. Pogonin Artyom Y. Shagurin Maria A. Savenkova Felix Yu. Telegin Yuriy S. Marfin Arthur S. Vashurin |
| author_facet | Alexander E. Pogonin Artyom Y. Shagurin Maria A. Savenkova Felix Yu. Telegin Yuriy S. Marfin Arthur S. Vashurin |
| author_sort | Alexander E. Pogonin |
| collection | DOAJ |
| description | A comprehensive study of the molecular structure of aza-BODIPY and its derivatives, obtained by introduction of one or more substituents, was carried out. We considered the changes in the characteristics of the electronic and geometric structure of the unsubstituted aza-BODIPY introducing the following substituents into the dipyrrin core; phenyl, 2-thiophenyl, 2-furanyl, 3-pyridinyl, 4-pyridinyl, 2-pyridinyl, and ethyl groups. The ground-state geometries of the unsubstituted Aza-BODIPY and 27 derivatives were computed at the PBE/6-31G(d) and CAM-B3LYP/6-31+G(d,p) levels of theory. The time-dependent density-functional theory (TDDFT) together with FC vibronic couplings was used to investigate their absorption and emission spectra. |
| first_indexed | 2024-03-10T14:47:52Z |
| format | Article |
| id | doaj.art-870bee4211784ecaaad88daea30d1865 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T14:47:52Z |
| publishDate | 2020-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-870bee4211784ecaaad88daea30d18652023-11-20T21:12:45ZengMDPI AGMolecules1420-30492020-11-012522536110.3390/molecules25225361Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission SpectraAlexander E. Pogonin0Artyom Y. Shagurin1Maria A. Savenkova2Felix Yu. Telegin3Yuriy S. Marfin4Arthur S. Vashurin5Department of Nanomaterials and Ceramic Technology, Ivanovo State University of Chemistry and Technology, Sheremetevsky av., 7, 153000 Ivanovo, RussiaDepartment of Inorganic Chemistry, Ivanovo State University of Chemistry and Technology, Sheremetevsky av., 7, 153000 Ivanovo, RussiaDepartment of Nanomaterials and Ceramic Technology, Ivanovo State University of Chemistry and Technology, Sheremetevsky av., 7, 153000 Ivanovo, RussiaDepartment of Inorganic Chemistry, Ivanovo State University of Chemistry and Technology, Sheremetevsky av., 7, 153000 Ivanovo, RussiaDepartment of Inorganic Chemistry, Ivanovo State University of Chemistry and Technology, Sheremetevsky av., 7, 153000 Ivanovo, RussiaDepartment of Inorganic Chemistry, Ivanovo State University of Chemistry and Technology, Sheremetevsky av., 7, 153000 Ivanovo, RussiaA comprehensive study of the molecular structure of aza-BODIPY and its derivatives, obtained by introduction of one or more substituents, was carried out. We considered the changes in the characteristics of the electronic and geometric structure of the unsubstituted aza-BODIPY introducing the following substituents into the dipyrrin core; phenyl, 2-thiophenyl, 2-furanyl, 3-pyridinyl, 4-pyridinyl, 2-pyridinyl, and ethyl groups. The ground-state geometries of the unsubstituted Aza-BODIPY and 27 derivatives were computed at the PBE/6-31G(d) and CAM-B3LYP/6-31+G(d,p) levels of theory. The time-dependent density-functional theory (TDDFT) together with FC vibronic couplings was used to investigate their absorption and emission spectra.https://www.mdpi.com/1420-3049/25/22/5361quantum chemical calculationsmolecular structureaza-BODIPYintramolecular rotationabsorption spectravibronic spectra |
| spellingShingle | Alexander E. Pogonin Artyom Y. Shagurin Maria A. Savenkova Felix Yu. Telegin Yuriy S. Marfin Arthur S. Vashurin Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission Spectra Molecules quantum chemical calculations molecular structure aza-BODIPY intramolecular rotation absorption spectra vibronic spectra |
| title | Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission Spectra |
| title_full | Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission Spectra |
| title_fullStr | Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission Spectra |
| title_full_unstemmed | Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission Spectra |
| title_short | Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission Spectra |
| title_sort | quantum chemical study aimed at modeling efficient aza bodipy nir dyes molecular and electronic structure absorption and emission spectra |
| topic | quantum chemical calculations molecular structure aza-BODIPY intramolecular rotation absorption spectra vibronic spectra |
| url | https://www.mdpi.com/1420-3049/25/22/5361 |
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