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dc.contributor.authorKazachenko, Aleksandr S.
dc.contributor.authorTanış, Emine
dc.contributor.authorAkman, Feride
dc.contributor.authorMedimagh, Mouna
dc.contributor.authorIssaoui, Noureddine
dc.contributor.authorAl-Dossary, Omar
dc.contributor.authorBousiakou, Leda G.
dc.contributor.authorKazachenko, Anna S.
dc.contributor.authorZimonin, Dmitry
dc.contributor.authorSkripnikov, Andrey M.
dc.date.accessioned2023-04-18T07:06:22Z
dc.date.available2023-04-18T07:06:22Z
dc.date.issued2022en_US
dc.identifier.citationKazachenko, A. S., Tanış, E., Akman, F., Medimagh, M., Issaoui, N., Al-Dossary, O., ... & Skripnikov, A. M. (2022). A Comprehensive Study of N-Butyl-1H-Benzimidazole. Molecules, 27(22), 7864.en_US
dc.identifier.issn14203049
dc.identifier.urihttps://doi.org/10.3390/molecules27227864
dc.identifier.urihttps://hdl.handle.net/20.500.12513/5044
dc.description.abstractImidazole 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. © 2022 by the authors.en_US
dc.language.isoengen_US
dc.publisherMDPIen_US
dc.relation.isversionof10.3390/molecules27227864en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectAIMen_US
dc.subjectbenzimidazoleen_US
dc.subjectDFTen_US
dc.subjectELFen_US
dc.subjectN-butyl-1H-benzimidazoleen_US
dc.subjectRDGen_US
dc.titleA Comprehensive Study of N-Butyl-1H-Benzimidazoleen_US
dc.typearticleen_US
dc.relation.journalMoleculesen_US
dc.contributor.departmentMühendislik-Mimarlık Fakültesien_US
dc.contributor.authorIDEmine Tanış / 0000-0001-6815-9286en_US
dc.identifier.volume27en_US
dc.identifier.issue22en_US
dc.identifier.startpage1en_US
dc.identifier.endpage19en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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