Comparative theoretical study of the geometric and electronic structures of potassium and silver salts of nitroform

Huisheng Huang; Shengtao Zhang; Tonglai Zhang; Jianguo Zhang; Wuhong Hu; Fulan Zhang

doi:10.1016/j.comptc.2012.10.016

Comparative theoretical study of the geometric and electronic structures of potassium and silver salts of nitroform

Huisheng Huang, Shengtao Zhang^*, Tonglai Zhang, Jianguo Zhang, Wuhong Hu, Fulan Zhang

^*Corresponding author for this work

School of Mechatronical Engineering

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

3 Citations (Scopus)

Abstract

The geometric and electronic structures of crystalline potassium and silver salts of nitroform are comparatively investigated using density functional theory. The results show that the geometric structures optimized by local density functional compare well with experimental data. The nature of the anion-cation interactions of the two salts and the bonding mechanism of the nitroformate anions are quite different, but their geometrical structural characteristics are similar. Furthermore, the anion-cation interactions influence the energy of the conduction band formed by the unoccupied states of the nitroformate anion, and so are correlated with the impact sensitivity.

Original language	English
Pages (from-to)	1-4
Number of pages	4
Journal	Computational and Theoretical Chemistry
Volume	1004
DOIs	https://doi.org/10.1016/j.comptc.2012.10.016
Publication status	Published - 5 Jan 2013

Keywords

Anion-cation interaction
Density functional theory
Electronic structure
Energetic salt
Impact sensitivity

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10.1016/j.comptc.2012.10.016

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title = "Comparative theoretical study of the geometric and electronic structures of potassium and silver salts of nitroform",

abstract = "The geometric and electronic structures of crystalline potassium and silver salts of nitroform are comparatively investigated using density functional theory. The results show that the geometric structures optimized by local density functional compare well with experimental data. The nature of the anion-cation interactions of the two salts and the bonding mechanism of the nitroformate anions are quite different, but their geometrical structural characteristics are similar. Furthermore, the anion-cation interactions influence the energy of the conduction band formed by the unoccupied states of the nitroformate anion, and so are correlated with the impact sensitivity.",

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author = "Huisheng Huang and Shengtao Zhang and Tonglai Zhang and Jianguo Zhang and Wuhong Hu and Fulan Zhang",

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T1 - Comparative theoretical study of the geometric and electronic structures of potassium and silver salts of nitroform

AU - Huang, Huisheng

AU - Zhang, Shengtao

AU - Zhang, Tonglai

AU - Zhang, Jianguo

AU - Hu, Wuhong

AU - Zhang, Fulan

PY - 2013/1/5

Y1 - 2013/1/5

N2 - The geometric and electronic structures of crystalline potassium and silver salts of nitroform are comparatively investigated using density functional theory. The results show that the geometric structures optimized by local density functional compare well with experimental data. The nature of the anion-cation interactions of the two salts and the bonding mechanism of the nitroformate anions are quite different, but their geometrical structural characteristics are similar. Furthermore, the anion-cation interactions influence the energy of the conduction band formed by the unoccupied states of the nitroformate anion, and so are correlated with the impact sensitivity.

AB - The geometric and electronic structures of crystalline potassium and silver salts of nitroform are comparatively investigated using density functional theory. The results show that the geometric structures optimized by local density functional compare well with experimental data. The nature of the anion-cation interactions of the two salts and the bonding mechanism of the nitroformate anions are quite different, but their geometrical structural characteristics are similar. Furthermore, the anion-cation interactions influence the energy of the conduction band formed by the unoccupied states of the nitroformate anion, and so are correlated with the impact sensitivity.

KW - Anion-cation interaction

KW - Density functional theory

KW - Electronic structure

KW - Energetic salt

KW - Impact sensitivity

UR - http://www.scopus.com/inward/record.url?scp=84871747501&partnerID=8YFLogxK

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DO - 10.1016/j.comptc.2012.10.016

M3 - Article

AN - SCOPUS:84871747501

SN - 2210-271X

VL - 1004

SP - 1

EP - 4

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

ER -

Comparative theoretical study of the geometric and electronic structures of potassium and silver salts of nitroform

Abstract

Keywords

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