Theoretical challenge to the X-ray structure determination of dichloronitronium ion ("inorganic phosgene") Cl2NO+

Martin Brumm; Gernot Frenking; Wolfram Koch

doi:10.1016/0009-2614(91)80220-R

Theoretical challenge to the X-ray structure determination of dichloronitronium ion ("inorganic phosgene") Cl₂NO⁺

Martin Brumm, Gernot Frenking, Wolfram Koch

科研成果: 期刊稿件 › 文章 › 同行评审

5 引用（Scopus）

摘要

Ab initio calculations predict that the N-O interatomic distance in Cl₂NO⁺, 1, is 1.16±0.03 Å and suggest that the experimental value of 1.30-1.32 Å obtained by X-ray structure determination is probably erroneous.

源语言	英语
页（从-至）	310-314
页数	5
期刊	Chemical Physics Letters
卷	182
期	3-4
DOI	https://doi.org/10.1016/0009-2614(91)80220-R
出版状态	已出版 - 2 8月 1991
已对外发布	是

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10.1016/0009-2614(91)80220-R

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@article{ce95f93760ec437ea978a2c24e6ebb6e,

title = "Theoretical challenge to the X-ray structure determination of dichloronitronium ion ({"}inorganic phosgene{"}) Cl2NO+ ",

abstract = "Ab initio calculations predict that the N-O interatomic distance in Cl2NO+, 1, is 1.16±0.03 {\AA} and suggest that the experimental value of 1.30-1.32 {\AA} obtained by X-ray structure determination is probably erroneous.",

author = "Martin Brumm and Gernot Frenking and Wolfram Koch",

year = "1991",

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T1 - Theoretical challenge to the X-ray structure determination of dichloronitronium ion ("inorganic phosgene") Cl2NO+

AU - Brumm, Martin

AU - Frenking, Gernot

AU - Koch, Wolfram

PY - 1991/8/2

Y1 - 1991/8/2

N2 - Ab initio calculations predict that the N-O interatomic distance in Cl2NO+, 1, is 1.16±0.03 Å and suggest that the experimental value of 1.30-1.32 Å obtained by X-ray structure determination is probably erroneous.

AB - Ab initio calculations predict that the N-O interatomic distance in Cl2NO+, 1, is 1.16±0.03 Å and suggest that the experimental value of 1.30-1.32 Å obtained by X-ray structure determination is probably erroneous.

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U2 - 10.1016/0009-2614(91)80220-R

DO - 10.1016/0009-2614(91)80220-R

M3 - 文章

AN - SCOPUS:6044247160

SN - 0009-2614

VL - 182

SP - 310

EP - 314

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Theoretical challenge to the X-ray structure determination of dichloronitronium ion ("inorganic phosgene") Cl2NO+

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Theoretical challenge to the X-ray structure determination of dichloronitronium ion ("inorganic phosgene") Cl₂NO⁺