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

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Materials Science

Background:

• Investigates the electronic and structural properties of 1H-indole-2,3-dione.
• Examines the impact of alkali metal cations (lithium, sodium, potassium) on molecular properties.
• Focuses on changes in aromaticity and electronic structure upon complexation.

Purpose of the Study:

• To comparatively study the electronic and structural changes in 1H-indole-2,3-dione upon complexation with Li, Na, and K cations.
• To analyze the effects of cation-π interactions on the aromaticity of the 1H-indole-2,3-dione system.
• To understand charge transfer and electronic distribution within these complexes.

Main Methods:

• Density Functional Theory (DFT) calculations using B3LYP/6-311G(d,p) and wB97XD functionals.
• Natural Population Analysis (NPA) and Natural Bond Orbital (NBO) analysis for charge transfer.
• Quantum Theory of Atoms in Molecules (QTAIM) for analyzing bond critical points.
• Harmonic Oscillator Model of Aromaticity (HOMA) to quantify aromaticity changes.

Main Results:

• Cation complexation significantly alters the electronic properties and aromaticity of 1H-indole-2,3-dione.
• Charge transfer analysis reveals redistribution of electron density upon interaction with cations.
• HOMA calculations demonstrate varying degrees of aromaticity change depending on the specific cation.
• QTAIM analysis provides insights into the nature of bonding interactions within the complexes.

Conclusions:

• Alkali metal cations demonstrably influence the electronic structure and aromaticity of 1H-indole-2,3-dione.
• The study provides a detailed computational analysis of cation-ligand interactions.
• Findings contribute to understanding molecular design principles for tuning electronic properties through complexation.