4.7 Article

Computational Spectroscopy of the Cr-Cr Bond in Coordination Complexes

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Article Chemistry, Inorganic & Nuclear

Computational Spectroscopy of the Cr-Cr Bond in Coordination Complexes

Toru Shiozaki et al.

Summary: Accurate computational vibrational analysis of the Cr-Cr bond in dichromium complexes using CASPT2 methods provides insights into the nature of the bonds and helps interpreting the low-energy region of the spectra. The authors demonstrate improved Cr-Cr distances with the use of IPEA shift and estimate anharmonicity along v(Cr-2) using normal mode sampling.

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