A theoretical study on 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations
Yazarlar (3)
Fatma Genç İstanbul Yeni Yüzyıl Üniversitesi, Türkiye
Prof. Dr. Fatma Kandemirli Kastamonu Üniversitesi, Türkiye
Prof. Dr. Serap Şentürk Dalgıç Kastamonu Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Modeling (Q3) | ||
| Dergi ISSN | 1610-2940 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 03-2024 |
| Cilt / Sayı / Sayfa | 30 / 4 / – | DOI | 10.1007/s00894-024-05898-0 |
| Makale Linki | http://dx.doi.org/10.1007/s00894-024-05898-0 | ||
| UAK Araştırma Alanları |
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| Özet |
| ContextA comparative study of the change in different properties of electronic and structural of the free 1H-indole-2,3-dione molecule and its complexes has been obtained. HOMA analysis was performed to investigate the effects of lithium sodium and potassium cations on the aromaticity of lithium sodium and potassium complexes of 1H-indole-2,3-dione.MethodsSeveral 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations were optimized at the B3LYP/6-311G(d,p) level. The cation and π interaction has been investigated from different aspects, including interaction energy calculations, charge transfer values, and changes in the aromaticity of the ring upon complexation. The charge transfer and natural population analysis for the complexes were performed with the natural bond orbital (NBO) analysis. The properties of bond critical points in complexes were studied by applying the quantum … |
| Anahtar Kelimeler |
| Charge transfer | Frontier molecular orbital | HOMA | Mulliken atomic charges | Natural bond orbital | Quantum theory |
| Atıf Sayıları | |
| Google Scholar | 2 |