دورية أكاديمية
A Comprehensive Study of N-Butyl-1H-Benzimidazole
| العنوان: | A Comprehensive Study of N-Butyl-1H-Benzimidazole |
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| المؤلفون: | Aleksandr S. Kazachenko, Emine Tanış, Feride Akman, Mouna Medimagh, Noureddine Issaoui, Omar Al-Dossary, Leda G. Bousiakou, Anna S. Kazachenko, Dmitry Zimonin, Andrey M. Skripnikov |
| المصدر: | Molecules, Vol 27, Iss 22, p 7864 (2022) |
| بيانات النشر: | MDPI AG, 2022. |
| سنة النشر: | 2022 |
| المجموعة: | LCC:Organic chemistry |
| مصطلحات موضوعية: | N-butyl-1H-benzimidazole, benzimidazole, DFT, AIM, RDG, ELF, Organic chemistry, QD241-441 |
| الوصف: | Imidazole derivatives have found wide application in organic and medicinal chemistry. In particular, benzimidazoles have proven biological activity as antiviral, antimicrobial, and antitumor agents. In this work, we experimentally and theoretically investigated N-Butyl-1H-benzimidazole. It has been shown that the presence of a butyl substituent in the N position does not significantly affect the conjugation and structural organization of benzimidazole. The optimized molecular parameters were performed by the DFT/B3LYP method with 6-311++G(d,p) basis set. This level of theory shows excellent concurrence with the experimental data. The non-covalent interactions that existed within our compound N-Butyl-1H-benzimidazole were also analyzed by the AIM, RDG, ELF, and LOL topological methods. The color shades of the ELF and LOL maps confirm the presence of bonding and non-bonding electrons in N-Butyl-1H-benzimidazole. From DFT calculations, various methods such as molecular electrostatic potential (MEP), Fukui functions, Mulliken atomic charges, and frontier molecular orbital (HOMO-LUMO) were characterized. Furthermore, UV-Vis absorption and natural bond orbital (NBO) analysis were calculated. It is shown that the experimental and theoretical spectra of N-Butyl-1H-benzimidazole have a peak at 248 nm; in addition, the experimental spectrum has a peak near 295 nm. The NBO method shows that the delocalization of the aσ-electron from σ (C1–C2) is distributed into antibonding σ* (C1–C6), σ* (C1–N26), and σ* (C6–H11), which leads to stabilization energies of 4.63, 0.86, and 2.42 KJ/mol, respectively. Spectroscopic investigations of N-Butyl-1H-benzimidazole were carried out experimentally and theoretically to find FTIR vibrational spectra. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 1420-3049 84402199 |
| Relation: | https://www.mdpi.com/1420-3049/27/22/7864; https://doaj.org/toc/1420-3049 |
| DOI: | 10.3390/molecules27227864 |
| URL الوصول: | https://doaj.org/article/fbb09cc6dd0c4ffc844021999f360722 |
| رقم الأكسشن: | edsdoj.fbb09cc6dd0c4ffc844021999f360722 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 14203049 84402199 |
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| DOI: | 10.3390/molecules27227864 |