A Comprehensive Study of N-Butyl-1H-Benzimidazole
Yazarlar (10)
Alexandr S Kazachenko Siberian Federal University
Prof. Dr. Emine TANIŞ Kırşehir Ahi Evran Üniversitesi, Türkiye
Feride Akman Bingöl Üniversitesi, Türkiye
Mouna Medimagh Faculté Des Sciences De Monastir
Noureddine Issaoui Faculté Des Sciences De Monastir
Omar Al-Dossary College Of Sciences
Leda G. Bousiakou National Centre For Scientific Research "Demokrıtos"
Anna S. Kazachenko Siberian Federal University
Dmitry Zimonin Siberian Federal University
Andrey M. Skripnikov Siberian Federal University
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Molecules (Q2) | ||
| Dergi ISSN | 1420-3049 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 11-2022 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 27 / 22 / 7864–0 | DOI | 10.3390/molecules27227864 |
| Makale Linki | http://dx.doi.org/10.3390/molecules27227864 | ||
| Özet |
| 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 … |
| Anahtar Kelimeler |
| AIM | benzimidazole | DFT | ELF | N-butyl-1H-benzimidazole | RDG |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 19 |
| Scopus | 13 |
| Web of Science | 17 |