Structures and aromaticity of the planar Si2BX (X = Li, K, O, S) clusters

Wen Guo Xu; Rui Chun Zhang; Shi Xiang Lu; Yuan Chun Zhang

doi:10.1016/j.theochem.2008.05.029

Structures and aromaticity of the planar Si₂BX (X = Li, K, O, S) clusters

Wen Guo Xu^*, Rui Chun Zhang, Shi Xiang Lu, Yuan Chun Zhang

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Beijing Institute of Technology

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

The equilibrium geometries, total energies and harmonic vibrational frequencies of planar low-lying states for Si₂BX (X = Li, K, O, S) species are investigated at B3LYP/6-311+G^* and B3PW91/6-311+G^* levels. The research results show that for Si₂BLi, Si₂BK and Si₂BS species, the C_2v isomer is the most stable planar structure, and for Si₂BO species, the C_s isomer is the most stable planar structure. Negative nucleus independent chemical shift (NICS) values indicate the existence of aromaticity in planar structures for these species. A detailed molecular orbital (MO) analysis further reveals that a delocalized π MO for two isomers of Si₂BX (X = Li, K, O, S) strengthens the structural stability and make these species show strongly aromatic character.

Original language	English
Pages (from-to)	1-5
Number of pages	5
Journal	Journal of Molecular Structure: THEOCHEM
Volume	864
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2008.05.029
Publication status	Published - 15 Sept 2008

Keywords

Aromaticity
Clusters
DFT calculation
Nucleus-independent chemical shift (NICS)
Structure

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10.1016/j.theochem.2008.05.029

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title = "Structures and aromaticity of the planar Si2BX (X = Li, K, O, S) clusters",

abstract = "The equilibrium geometries, total energies and harmonic vibrational frequencies of planar low-lying states for Si2BX (X = Li, K, O, S) species are investigated at B3LYP/6-311+G* and B3PW91/6-311+G* levels. The research results show that for Si2BLi, Si2BK and Si2BS species, the C2v isomer is the most stable planar structure, and for Si2BO species, the Cs isomer is the most stable planar structure. Negative nucleus independent chemical shift (NICS) values indicate the existence of aromaticity in planar structures for these species. A detailed molecular orbital (MO) analysis further reveals that a delocalized π MO for two isomers of Si2BX (X = Li, K, O, S) strengthens the structural stability and make these species show strongly aromatic character.",

keywords = "Aromaticity, Clusters, DFT calculation, Nucleus-independent chemical shift (NICS), Structure",

author = "Xu, {Wen Guo} and Zhang, {Rui Chun} and Lu, {Shi Xiang} and Zhang, {Yuan Chun}",

year = "2008",

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doi = "10.1016/j.theochem.2008.05.029",

language = "English",

volume = "864",

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journal = "Journal of Molecular Structure: THEOCHEM",

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TY - JOUR

T1 - Structures and aromaticity of the planar Si2BX (X = Li, K, O, S) clusters

AU - Xu, Wen Guo

AU - Zhang, Rui Chun

AU - Lu, Shi Xiang

AU - Zhang, Yuan Chun

PY - 2008/9/15

Y1 - 2008/9/15

N2 - The equilibrium geometries, total energies and harmonic vibrational frequencies of planar low-lying states for Si2BX (X = Li, K, O, S) species are investigated at B3LYP/6-311+G* and B3PW91/6-311+G* levels. The research results show that for Si2BLi, Si2BK and Si2BS species, the C2v isomer is the most stable planar structure, and for Si2BO species, the Cs isomer is the most stable planar structure. Negative nucleus independent chemical shift (NICS) values indicate the existence of aromaticity in planar structures for these species. A detailed molecular orbital (MO) analysis further reveals that a delocalized π MO for two isomers of Si2BX (X = Li, K, O, S) strengthens the structural stability and make these species show strongly aromatic character.

AB - The equilibrium geometries, total energies and harmonic vibrational frequencies of planar low-lying states for Si2BX (X = Li, K, O, S) species are investigated at B3LYP/6-311+G* and B3PW91/6-311+G* levels. The research results show that for Si2BLi, Si2BK and Si2BS species, the C2v isomer is the most stable planar structure, and for Si2BO species, the Cs isomer is the most stable planar structure. Negative nucleus independent chemical shift (NICS) values indicate the existence of aromaticity in planar structures for these species. A detailed molecular orbital (MO) analysis further reveals that a delocalized π MO for two isomers of Si2BX (X = Li, K, O, S) strengthens the structural stability and make these species show strongly aromatic character.

KW - Aromaticity

KW - Clusters

KW - DFT calculation

KW - Nucleus-independent chemical shift (NICS)

KW - Structure

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DO - 10.1016/j.theochem.2008.05.029

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SN - 0166-1280

VL - 864

SP - 1

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Structures and aromaticity of the planar Si₂BX (X = Li, K, O, S) clusters

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Keywords

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