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Structures and properties of large supramolecular coordination complexes predicted with the generalized energy-based
Dandan Yuan1, Yunzhi Li, Wei Li
1School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210023, People's Republic of China. shuhua@nju.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|November 14, 2018
Summary
The generalized energy-based fragmentation (GEBF) method now accurately calculates large supramolecular coordination complexes. This computational chemistry tool provides reliable energies and spectroscopic data for complex metal-containing systems.
Area of Science:
- Computational chemistry
- Quantum chemistry
- Supramolecular chemistry
Background:
- Accurate computational modeling of large supramolecular coordination complexes is challenging.
- Existing methods struggle with the computational cost of large systems.
- Understanding structure-property relationships requires reliable theoretical data.
Purpose of the Study:
- To extend the generalized energy-based fragmentation (GEBF) method for ab initio calculations of large supramolecular coordination complexes.
- To develop a specialized fragmentation scheme for metal-containing complexes.
- To validate the GEBF method's accuracy for energies, geometry, and spectroscopic properties.
Main Methods:
- Developed a GEBF fragmentation scheme preserving metal-ligand coordinate bonds.
- Implemented an automated strategy for determining ground-state spin multiplicity in metal ions.
- Applied the GEBF method to medium and large supramolecular coordination complexes, including trimetallic and cage-guest systems.
- Validated results against full-system quantum chemistry calculations and experimental data (NMR, IR).
Main Results:
- The GEBF method accurately predicts energies, optimized geometry, NMR properties, and infrared spectra for supramolecular coordination complexes.
- Calculated 1H chemical shifts for a trimetallic complex (Fe2Zn2(RuL2)2) closely matched experimental NMR data.
- Computed infrared spectrum for a cage-guest complex (Pd4L8(BF4-)3) aided in assigning experimental vibrational peaks.
- GEBF calculations demonstrated high consistency with full-system quantum chemistry results.
Conclusions:
- The extended GEBF method is a reliable and efficient tool for computational studies of large supramolecular coordination complexes.
- This approach facilitates the interpretation of structural and spectroscopic experimental data.
- GEBF, combined with advanced electronic structure methods, offers significant potential for advancing supramolecular chemistry research.
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