Derivation of Dq/B and C/B from Electronic Spectra of Transition Metal Ions in Cubic Fields Using Auxiliary Tanabe–Sugano Diagrams

Abstract

Auxiliary Tanabe–Sugano diagrams are presented. They enable a rapid and reliable graphical derivation of Dq/B and C/B crystal field parameter ratios from spectroscopic data. Using these values, one can calculate Dq and B by employing the original Tanabe–Sugano diagrams. Subsequently, C can also be calculated irrespective of the value C/B fixed in the Tanabe–Sugano diagram.

Host Dependency of Boundary between Strong and Weak Crystal Field Strength of Cr3+ Luminescence

“…9−11 The luminescence behaviors of Cr 3+ can be comprehended through the utilization of the Tanabe−Sugano (T-S) diagram, which elucidates the correlations between the energy levels of Cr 3+ and the crystal-field strength. 12,13 This diagram employs the crystal-field strength parameter, Dq, and the Racah parameters B and C. Herein, we are concerned with multiplet term levels and not the detailed crystal-field split energy levels. Configuration interaction is not considered.…”

“…The emitted NIR light has been extensively applied in diverse fields, such as bioimaging, horticulture, night vision, nondestructive food testing, and temperature sensing, owing to its imperceptibility to the human eye and its profound penetration depth into biological tissues. Chemists and spectroscopists display heightened interest in the bell-shaped emission band comprising a broad array of continuous NIR wavelengths, as opposed to the sharp-line emissions typically observed in lanthanide ion doped phosphors. − The luminescence behaviors of Cr 3+ can be comprehended through the utilization of the Tanabe–Sugano (T-S) diagram, which elucidates the correlations between the energy levels of Cr 3+ and the crystal-field strength. , This diagram employs the crystal-field strength parameter, Dq, and the Racah parameters B and C. Herein, we are concerned with multiplet term levels and not the detailed crystal-field split energy levels. Configuration interaction is not considered.…”

Enhancing the Water‐Stability of 1D Hybrid Manganese Halides by a Cationic Engineering Strategy

“…To gain deeper insight into the luminescence mechanism, the excited states of (TMSO)MnCl 3 were analyzed based on crystal field theory according to the Tanabe–Sugano (T–S) diagram. [ 58–60 ] As shown in the solid‐state UV–vis absorption spectrum at room temperature, there are six prominent bands at ≈534 nm (18727 cm −1 ), 445 nm (22472 cm −1 ), 424 nm (23584 cm −1 ), 374 nm (26738 cm −1 ), 328 nm (30488 cm −1 ), and 264 nm (37879 cm −1 ) (Figure 3c). Based on the T‐S energy level diagram, these absorption bands can be assigned as electron transitions of 6 A 1 ( 6 S)→ 4 T 1 ( 4 P), 6 A 1 ( 6 S)→ 4 E( 4 D), 6 A 1 ( 6 S)→ 4 T 2 ( 4 D), 6 A 1 ( 6 S)→ 4 E( 4 G), 4 A 1 ( 4 G), 6 A 1 ( 6 S)→ 4 T 2 ( 4 G), respectively.…”

Relativistic Effects in Ligand Field Theory (I): Optical Properties of d1 Atoms in Oh′ Symmetry

“…The theory is particularly useful for understanding the spectroscopy properties of transition metal complexes, as well as their reactivity and coordination chemistry. Traditionally, the LFT cahracterizes the 3d transition metal complexes by fitting the ligand field energy levels E ( 2 S +1 Γ) to the optical absorption spectrum, which, depending on the spin multiplicity 2 S + 1, result to be functions of two or three parameters: the ligand field parameter Dq , , and the Racah parameters B and C . − The LFT became a general framework that is commonly extended by including more terms in the Hamiltonian in order to take into account more phenomena, e.g. the spin–orbit coupling interactions , or Jahn–Teller couplings. , In particular, the inclusion of the spin–orbit interaction in the Hamiltonian allows to obtain giromagnetic factors. , Spin–orbit coupling plays an important role in the rationalization of octahedral complexes made of transition metal elements, , as well as made of actinide and lanthanide elements .…”