Preparation, crystal structure and theoretical calculation of 1-amino-1-hydrazino-2,2-dinitroethene

Chun Ran Chang; Kang Zhen Xu; Ji Rong Song; Biao Yan; Hai Xia Ma; Hong Xu Gao; Feng Qi Zhao

Preparation, crystal structure and theoretical calculation of 1-amino-1-hydrazino-2,2-dinitroethene

Chun Ran Chang
, Kang Zhen Xu
, Ji Rong Song
, Biao Yan
, Hai Xia Ma
, Hong Xu Gao
, Feng Qi Zhao

Northwest University China
Palace Museum
Xi'an Modern Chemistry Research Institute

科研成果: 期刊稿件 › 文章 › 同行评审

46 引用（Scopus）

摘要

1-Amino-1-hydrazino-2,2-dinitroethene (AHDNE) was synthesized by mixing hydrazine hydrate and FOX-7 in water. Single crystals suitable for X-ray measurement were obtained by slow evaporation of the solvent methanol at room temperature, which belong to an orthorhombic system with space group Pnma and cell parameters of a=0.6283(4) nm, b=0.7713(5) nm, c=1.2280(8) nm, α=β=γ=90°, V=0.5950(7) nm³, D_c=1.821 g/cm³, μ=0.171 mm^-1, F(000)=336, Z=4, R₁=0.0489, and wR₂=0.1456. The theoretical investigation of the title compound as a structural unit was carried out by HF/6-311+G(d), MP2/6-311+ G(d) and B3LYP/6-311+G(d) methods, and the atomic charges and natural bond orbital were analyzed.

源语言	英语
页（从-至）	1399-1404
页数	6
期刊	Acta Chimica Sinica
卷	66
期	12
出版状态	已出版 - 28 6月 2008
已对外发布	是

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@article{c151e2ccaa3a4846ad0dbd8aa79f5e1a,

title = "Preparation, crystal structure and theoretical calculation of 1-amino-1-hydrazino-2,2-dinitroethene",

abstract = "1-Amino-1-hydrazino-2,2-dinitroethene (AHDNE) was synthesized by mixing hydrazine hydrate and FOX-7 in water. Single crystals suitable for X-ray measurement were obtained by slow evaporation of the solvent methanol at room temperature, which belong to an orthorhombic system with space group Pnma and cell parameters of a=0.6283(4) nm, b=0.7713(5) nm, c=1.2280(8) nm, α=β=γ=90°, V=0.5950(7) nm3, Dc=1.821 g/cm3, μ=0.171 mm-1, F(000)=336, Z=4, R1=0.0489, and wR2=0.1456. The theoretical investigation of the title compound as a structural unit was carried out by HF/6-311+G(d), MP2/6-311+ G(d) and B3LYP/6-311+G(d) methods, and the atomic charges and natural bond orbital were analyzed.",

keywords = "1,1-diamino-2,2-dinitroethene (FOX-7), 1-amino-1-hydrazino-2,2-dinitroethene (AHDNE), Crystal structure, Hydrazine hydrate, Theoretical calculation",

author = "Chang, \{Chun Ran\} and Xu, \{Kang Zhen\} and Song, \{Ji Rong\} and Biao Yan and Ma, \{Hai Xia\} and Gao, \{Hong Xu\} and Zhao, \{Feng Qi\}",

year = "2008",

month = jun,

day = "28",

language = "英语",

volume = "66",

pages = "1399--1404",

journal = "Acta Chimica Sinica",

issn = "0567-7351",

publisher = "Editorial Office of Acta Chimica Sinica",

number = "12",

}

TY - JOUR

T1 - Preparation, crystal structure and theoretical calculation of 1-amino-1-hydrazino-2,2-dinitroethene

AU - Chang, Chun Ran

AU - Xu, Kang Zhen

AU - Song, Ji Rong

AU - Yan, Biao

AU - Ma, Hai Xia

AU - Gao, Hong Xu

AU - Zhao, Feng Qi

PY - 2008/6/28

Y1 - 2008/6/28

N2 - 1-Amino-1-hydrazino-2,2-dinitroethene (AHDNE) was synthesized by mixing hydrazine hydrate and FOX-7 in water. Single crystals suitable for X-ray measurement were obtained by slow evaporation of the solvent methanol at room temperature, which belong to an orthorhombic system with space group Pnma and cell parameters of a=0.6283(4) nm, b=0.7713(5) nm, c=1.2280(8) nm, α=β=γ=90°, V=0.5950(7) nm3, Dc=1.821 g/cm3, μ=0.171 mm-1, F(000)=336, Z=4, R1=0.0489, and wR2=0.1456. The theoretical investigation of the title compound as a structural unit was carried out by HF/6-311+G(d), MP2/6-311+ G(d) and B3LYP/6-311+G(d) methods, and the atomic charges and natural bond orbital were analyzed.

AB - 1-Amino-1-hydrazino-2,2-dinitroethene (AHDNE) was synthesized by mixing hydrazine hydrate and FOX-7 in water. Single crystals suitable for X-ray measurement were obtained by slow evaporation of the solvent methanol at room temperature, which belong to an orthorhombic system with space group Pnma and cell parameters of a=0.6283(4) nm, b=0.7713(5) nm, c=1.2280(8) nm, α=β=γ=90°, V=0.5950(7) nm3, Dc=1.821 g/cm3, μ=0.171 mm-1, F(000)=336, Z=4, R1=0.0489, and wR2=0.1456. The theoretical investigation of the title compound as a structural unit was carried out by HF/6-311+G(d), MP2/6-311+ G(d) and B3LYP/6-311+G(d) methods, and the atomic charges and natural bond orbital were analyzed.

KW - 1,1-diamino-2,2-dinitroethene (FOX-7)

KW - 1-amino-1-hydrazino-2,2-dinitroethene (AHDNE)

KW - Crystal structure

KW - Hydrazine hydrate

KW - Theoretical calculation

UR - https://www.scopus.com/pages/publications/67449110469

M3 - 文章

AN - SCOPUS:67449110469

SN - 0567-7351

VL - 66

SP - 1399

EP - 1404

JO - Acta Chimica Sinica

JF - Acta Chimica Sinica

IS - 12

ER -

Preparation, crystal structure and theoretical calculation of 1-amino-1-hydrazino-2,2-dinitroethene

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