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

被引：0

作者：

Ghazaleh Kouchakzadeh

Golrokh Mahmoudzadeh

机构：

[1] Islamic Azad University,Department of Chemistry, Khorramabad Branch

[2] The Ministry of Education Tehran,undefined

来源：

Journal of Molecular Modeling | 2024年 / 30卷

关键词：

Radical cations of tetra halodisilene; Radical cations of tetra halodigermene; Pseudo Jahn- Teller effect; Natural Bond Orbital; Hardness;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

引用

共 27 条

[1] 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, Ghazaleh
Mahmoudzadeh, Golrokh
[J]. JOURNAL OF MOLECULAR MODELING, 2024, 30 (01)
[2] The Role of Pseudo Jahn–Teller Effect in Geometry and Electronic Parameters of Tetrahalodigermene Ge2X4 (X= Cl, Br, I)
Gh. Kouchakzadeh
S. Jamehbozorgi
[J]. Russian Journal of Physical Chemistry A, 2019, 93 : 1297 - 1304
[3] The Role of Pseudo Jahn-Teller Effect in Geometry and Electronic Parameters of Tetrahalodigermene Ge2X4 (X= Cl, Br, I)
Kouchakzadeh, Gh
Jamehbozorgi, S.
[J]. RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 93 (07) : 1297 - 1304
[4] Pseudo-Jahn-Teller effect in Si4X4 (X=F, Cl, Br, I) molecules: a theoretical investigation
Nilchi, Masoomeh
Ghiasi, Reza
Nasab, Esmat Mohammadi
[J]. MOLECULAR PHYSICS, 2019, 117 (05) : 567 - 574
[5] Pseudo Jahn-Teller Effect and Natural Bond Orbital Analysis of Structural Properties of Tetrahydridodimetallenes M2H4, (M = Si, Ge, and Sn)
Nori-Shargh, Davood
Mousavi, Seiedeh Negar
Boggs, James E.
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 117 (07): : 1621 - 1631
[6] Pseudo Jahn-Teller origin of instability of planar configurations of hexa-heterocycles C4N2H4X2 (X = H, F, Cl, Br)
Hermoso, Willian
Ilkhani, Ali R.
Bersuker, Isaac B.
[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 1049 : 109 - 114
[7] Electronic structure and optical properties of Cs2AX2′X4 (A=Ge,Sn,Pb; X,′ X=Cl,Br,I)
Wang, Guangtao
Wang, Dongyang
Shi, Xianbiao
[J]. AIP ADVANCES, 2015, 5 (12)
[8] Structural, energetic, and vibrational properties of the homodimers of the silyl, germyl, and stannyl halides, (MH3X)2 (M=Si, Ge, Sn; X=F, Cl, Br, I)
Ramasami, Ponnadurai
Ford, Thomas A.
[J]. JOURNAL OF MOLECULAR MODELING, 2019, 25 (02)
[9] Structural, energetic, and vibrational properties of the homodimers of the silyl, germyl, and stannyl halides, (MH3X)2 (M = Si, Ge, Sn; X = F, Cl, Br, I)
Ponnadurai Ramasami
Thomas A. Ford
[J]. Journal of Molecular Modeling, 2019, 25
[10] Pseudo Jahn-Teller effect in distortion and restoration of planar configurations of tetra-heterocyclic 1,2-diazetes C2N2E4, E = H, F, Cl, Br
Ilkhani, Ali R.
Gorinchoy, Natalia N.
Bersuker, Isaac B.
[J]. CHEMICAL PHYSICS, 2015, 460 : 106 - 110

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