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Stacking interactions in stabilizing supramolecular assembly of M[9C]2M complexes: dynamic stability with remarkable
Atazaz Ahsin1,2, Aamna Qamar3,2, Sadegh Kaviani4
1Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China. ahsin@iccas.ac.cn.
Physical Chemistry Chemical Physics : PCCP
|December 5, 2024
Summary
This study explores stacking interactions and van der Waals forces in M[9C]2M complexes to design new nonlinear optical (NLO) materials. Li[9C]2Li shows exceptional hyperpolarizability, guiding future NLO material design.
Area of Science:
- Computational Chemistry
- Materials Science
- Supramolecular Chemistry
Background:
- Discovering novel nonlinear optical (NLO) materials is crucial for advanced technologies.
- Stacking interactions and van der Waals (vdW) forces play a significant role in material properties.
- Understanding these forces is key to designing efficient NLO materials.
Purpose of the Study:
- To investigate the influence of stacking interactions and vdW forces on the NLO properties of M[9C]2M complexes.
- To evaluate the thermodynamic stability and electronic characteristics of designed metal-stacked complexes.
- To identify promising candidates for high-performance NLO materials.
Main Methods:
- Quantum chemical calculations and molecular dynamics simulations were employed.
- Thermodynamic stability was assessed using interaction energy, enthalpy, and Gibbs free energy of formation.
- Charge decomposition analysis (CDA), natural bonding orbital (NBO), quantum theory of atoms in molecules (QTAIM), and non-covalent interaction (NCI) analyses were performed.
- Dynamic NLO properties, including scattering first hyperpolarizability (βHRS), were computed.
- Time-dependent density-functional theory (TD-DFT) and vibrational studies were conducted.
Main Results:
- Alkali and alkaline-earth metal complexes (M[9C]2M) were designed and analyzed.
- Li[9C]2Li exhibited outstanding hyperpolarizability (2.3 × 10^6 a.u.), while Ca[9C]2Ca showed good performance in alkaline-earth metal complexes.
- Charge transfer and electronic characteristics were found to significantly influence the NLO response.
- The study elucidated the role of stacking interactions and vdW forces in bonding and NLO properties.
- Solvent effects on hyperpolarizability were also investigated.
Conclusions:
- The study successfully demonstrates the importance of stacking interactions and vdW forces in designing NLO materials.
- Li[9C]2Li and Ca[9C]2Ca complexes show significant potential for NLO applications.
- This research provides a foundation for developing innovative strategies in supramolecular assembly design for tailored NLO applications.
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