Manipulation of planar structure of 1,2,5- and 1,3,4-triazoles and the pseudo Jahn–Teller effect in their 1-pnictogen derivatives

Ilkhani, Ali Reza

doi:10.1007/s11696-018-0567-7

Cited by 3 publications

(1 citation statement)

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“…If the symmetry was only broken under internal forces, it's called spontaneous symmetry breaking. The spontaneous symmetry breaking in structures indicates that the expected highsymmetry configuration for molecular systems is converted to one with lower symmetry [41][42].…”

Section: Instability Of High-symmetry Configurations and Pjt Effectmentioning

confidence: 99%

The Pseudo Jahn-Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M 2 X 4 + (M=Si, Ge and X=Cl, Br, I): effect on electronic structure and chemical properties

Kouchakzadeh,

Mahmoudzadeh

2023

Preprint

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The Pseudo Jahn- Teller effect is a significant tool for evaluating molecular distortion and symmetry breaking. The PJT effect associated with NBO analysis can be a powerful method for studying the structural properties variations arising from D2h → C2h distortions. Ab initio calculations have shown that C2h non- planar structures are more stable than planar structures with D2h symmetry. The \(({B}_{3u}+{B}_{1u})⨂{b}_{2g}\) PJTE problem of M2X4+ compounds is a result of the coupling between the ground B3u state and the exited B1u state in the Qb2g direction causes. Also, the difference in M and X atoms can affect the PJT instability of compounds. The findings of this work showed that the energy gap between the ground and excited states that have D2h symmetry decreases from M2Cl4+ to M2I4+ and increases from Si2X4+ to Ge2X4+. In fact, there is a significant relationship between instability of high-symmetry configurations, geometric parameters, electron delocalization, chemical hardness, electronegativity, and PJT stabilization energies. These results may serve to evaluate the distortion of similar systems.

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Section: Instability Of High-symmetry Configurations and Pjt Effectmentioning

confidence: 99%

The Pseudo Jahn-Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M 2 X 4 + (M=Si, Ge and X=Cl, Br, I): effect on electronic structure and chemical properties

Kouchakzadeh,

Mahmoudzadeh

2023

Preprint

View full text Add to dashboard Cite

show abstract

The Pseudo Jahn–Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M2X4+ (M = Si, Ge and X = Cl, Br, I): effect on electronic structure and chemical properties

Kouchakzadeh,

Mahmoudzadeh

2023

J Mol Model

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Manifestation of descent symmetry phenomena in tetrahedral structure of M42+ (M = P, As, Sb) analogues

Ilkhani

Hermoso

2020

Bull Mater Sci

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Manipulation of planar structure of 1,2,5- and 1,3,4-triazoles and the pseudo Jahn–Teller effect in their 1-pnictogen derivatives

Cited by 3 publications

References 50 publications

The Pseudo Jahn-Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M 2 X 4 + (M=Si, Ge and X=Cl, Br, I): effect on electronic structure and chemical properties

The Pseudo Jahn-Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M 2 X 4 + (M=Si, Ge and X=Cl, Br, I): effect on electronic structure and chemical properties

The Pseudo Jahn–Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M2X4+ (M = Si, Ge and X = Cl, Br, I): effect on electronic structure and chemical properties

Manifestation of descent symmetry phenomena in tetrahedral structure of M42+ (M = P, As, Sb) analogues

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