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Exploring Jahn-Teller distortions: a local vibrational mode perspective.

Mateus Quintano1, Renaldo T Moura1,2, Elfi Kraka3

  • 1Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University, 3215 Daniel Ave, Dallas, TX, 75275-0314, USA.

Journal of Molecular Modeling
|March 13, 2024
PubMed
Summary

The characterization of normal mode (CNM) procedure and adiabatic connection scheme (ACS) effectively identify spectral changes indicating Jahn-Teller (JT) distortions. This robust protocol monitors symmetry alterations in metal complexes, aiding future research.

Keywords:
CNM/ACS protocolJahn-Teller effectLocal vibrational mode theoryVibrational spectroscopy

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Jahn-Teller (JT) distortions significantly impact molecular symmetry and properties.
  • Local Vibrational Mode (LVM) theory provides a framework for understanding vibrational spectra.
  • Identifying spectral fingerprints for symmetry alterations remains a challenge.

Purpose of the Study:

  • To establish the characterization of normal mode (CNM) procedure coupled with adiabatic connection scheme (ACS) as a tool for detecting JT distortions.
  • To investigate spectral changes indicative of symmetry alterations in hexaaquachromium and hexacyanide complexes.
  • To analyze bonding character shifts associated with JT distortions using the Cremer-Kraka criterion.

Main Methods:

  • Utilized the PBE0/Def2-TZVP level of theory for electronic structure calculations.
  • Applied the characterization of normal mode (CNM) procedure and adiabatic connection scheme (ACS) within the Local Vibrational Mode theory framework.
  • Analyzed characteristic normal vibrational modes and compared axial/equatorial group frequencies.

Main Results:

  • CNM reflected delocalization consistent with high symmetry, while ACS confirmed symmetry breaking in both studied systems.
  • Separation of axial and equatorial group frequencies provided evidence for JT distortion.
  • Observed an increase in axial covalency and a shift towards electrostatic character in equatorial bonds from Cr(III) to Fe(II)/Fe(III) complexes, with increased covalency in the latter without altering bond nature.

Conclusions:

  • The CNM/ACS protocol is a robust method for identifying spectral fingerprints of symmetry alterations, particularly JT distortions.
  • The study provides insights into bonding changes associated with JT distortions in metal complexes.
  • This work paves the way for applying the CNM/ACS protocol to investigate less-explored JT distortions.