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Absolute Configuration Determination with Electronically Enhanced Vibrational Circular Dichroism.

Mariia Sapova1, Chandan Kumar2, Sahar Ashtari-Jafari1

  • 1Department of Chemistry and Pharmaceutical Sciences, Faculty of Sciences, Vrije Universiteit Amsterdam, De Boelelaan 1108, Amsterdam, 1081 HZ, The Netherlands.

Angewandte Chemie (International Ed. in English)
|November 17, 2025
PubMed
Summary

Vibrational circular dichroism (VCD) intensity in transition metal complexes is enhanced by coupling effects. This study optimizes computational methods to accurately predict VCD spectra for chiral structure determination.

Keywords:
ChiralityCircular dichroismQuantum chemistryTransition metalsVibrational spectroscopy

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Area of Science:

  • Computational Chemistry
  • Spectroscopy
  • Chiroptical Methods

Background:

  • Vibrational circular dichroism (VCD) intensity enhancement in open-shell transition metal complexes is linked to vibronic coupling.
  • This phenomenon involves interactions between ground-state vibrational transitions and magnetic dipole-allowed transitions to low-lying excited states (LLESs).

Purpose of the Study:

  • To investigate VCD intensity enhancement effects in Me(II)-(-)-sparteine-Cl2 complexes (Me = Zn, Co, Ni).
  • To explore the application of Nafie's vibronic coupling theory for analyzing these complexes.
  • To develop a computational approach for accurate VCD spectral prediction and absolute configuration assignment.

Main Methods:

  • Application of Nafie's vibronic coupling theory to specific transition metal complexes.
  • Utilizing excitation energies as parameters optimized against experimental spectra, bypassing limitations of standard quantum chemistry methods like time-dependent density functional theory (TDDFT) and state-averaged complete active space self-consistent field (SA-CASSCF).
  • Calculation of simulated VCD spectra and comparison with experimental data using similarity scores.

Main Results:

  • VCD intensity was found to be highly sensitive to excitation energies, challenging conventional computational methods.
  • Optimizing excitation energies as parameters yielded simulated VCD similarity scores above 0.4, a reliable threshold for absolute configuration assignment.
  • The computational approach successfully reproduced enhanced experimental VCD spectra.

Conclusions:

  • The developed computational strategy enables quantitative reproduction of enhanced VCD spectra for transition metal complexes.
  • This method provides a reliable means for absolute configuration assignment of chiral systems.
  • Opens new avenues for studying the chiral structures of challenging systems like transition metal complexes and metalloproteins.