| Yazarlar |
Fatma Genç
Türkiye |
Prof. Dr. Fatma KANDEMİRLİ
Kastamonu Üniversitesi, Türkiye |
|
Serap Şentürk Dalgıç
Türkiye |
| Özet |
| Context: A 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. Methods: Several 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 theory of atoms in molecules (QTAIM). Finally, the aromaticity change of phenyl induced upon complex formation was evaluated by applying the harmonic oscillator model of aromaticity (HOMA). [Li-INa]+ and [[Li-INb]+ were optimized with the wB97XD function using a version of Grimme’s D2 dispersion model, and the absorption energy was compared with the calculation made with the B3LYP functional. |
| Anahtar Kelimeler |
| Charge transfer | Frontier molecular orbital | HOMA | Mulliken atomic charges | Natural bond orbital | Quantum theory |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of Molecular Modeling |
| Dergi ISSN | 1610-2940 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q3 |
| Makale Dili | Türkçe |
| Basım Tarihi | 03-2024 |
| Cilt No | 30 |
| Sayı | 4 |
| Doi Numarası | 10.1007/s00894-024-05898-0 |
| Makale Linki | http://dx.doi.org/10.1007/s00894-024-05898-0 |
