A theoretical study on 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations

被引:0
作者
Genc, Fatma [1 ]
Kandemirli, Fatma [2 ]
Dalgic, Serap Senturk [3 ]
机构
[1] Istanbul YeniYuzyil Univ, Fac Pharm, Dept Analyt Chem, Istanbul, Turkiye
[2] Kastamonu Univ, Fac Engn & Architecture, Biomed Engn Dept, Kastamonu, Turkiye
[3] Trakya Univ, Fac Sci, Dept Phys, Edirne, Turkiye
关键词
Charge transfer; HOMA; Frontier molecular orbital; Mulliken atomic charges; Quantum theory; Natural bond orbital; GEOMETRIC CONTRIBUTIONS; PI INTERACTIONS; ISATIN; AROMATICITY; SEPARATION; BENZENE;
D O I
10.1007/s00894-024-05898-0
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
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 pi 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.
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页数:11
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