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

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Abstract

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.

Original language	English
Pages (from-to)	310-314
Number of pages	5
Journal	Chemical Physics Letters
Volume	182
Issue number	3-4
DOIs	https://doi.org/10.1016/0009-2614(91)80220-R
State	Published - 2 Aug 1991
Externally published	Yes

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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",

month = aug,

day = "2",

doi = "10.1016/0009-2614(91)80220-R",

language = "英语",

volume = "182",

pages = "310--314",

journal = "Chemical Physics Letters",

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number = "3-4",

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TY - JOUR

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.

UR - http://www.scopus.com/inward/record.url?scp=6044247160&partnerID=8YFLogxK

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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