Neubestimmung der ladungsdichte und topologische analyse von β-diboran bei 94 K

Christian B. Hübschle; Marc Messerschmidt; Dieter Lentz; Peter Luger

doi:10.1002/zaac.200400104

Neubestimmung der ladungsdichte und topologische analyse von β-diboran bei 94 K

Translated title of the contribution: Charge density redetermination and topological anaysis of β-diboran at 94 K

Christian B. Hübschle, Marc Messerschmidt, Dieter Lentz, Peter Luger

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

18 Scopus citations

Abstract

The experimental charge density of β-diborane was redetermined from 1779 reflections measured with MoKα radiation and CCD-area detection at 94(1) K, (sinθ/λ _max = 1.11 Å ^-1. The strongly bent bond paths of the B-Hμ bonds were verified in the gradient vector field of the charge density. A quantitative topological analysis gave no indication for a bond critical point between the two boron atoms in accordance with theoretical calculations.

Translated title of the contribution	Charge density redetermination and topological anaysis of β-diboran at 94 K
Original language	German
Pages (from-to)	1313-1316
Number of pages	4
Journal	Zeitschrift fur Anorganische und Allgemeine Chemie
Volume	630
Issue number	8-9
DOIs	https://doi.org/10.1002/zaac.200400104
State	Published - 2004
Externally published	Yes

Keywords

Boranes
Boron
Charge density
X-ray crystal structure

ASJC Scopus subject areas

Inorganic Chemistry

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10.1002/zaac.200400104

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title = "Neubestimmung der ladungsdichte und topologische analyse von β-diboran bei 94 K",

abstract = "The experimental charge density of β-diborane was redetermined from 1779 reflections measured with MoKα radiation and CCD-area detection at 94(1) K, (sinθ/λ max = 1.11 {\AA} -1. The strongly bent bond paths of the B-Hμ bonds were verified in the gradient vector field of the charge density. A quantitative topological analysis gave no indication for a bond critical point between the two boron atoms in accordance with theoretical calculations.",

keywords = "Boranes, Boron, Charge density, X-ray crystal structure",

author = "H{\"u}bschle, {Christian B.} and Marc Messerschmidt and Dieter Lentz and Peter Luger",

note = "Funding Information: This study was supported by the {"}Research Program on Climate Change Adaptation (RECCA){"} of the Ministry of Education, Culture, Sports, Science and Technology, Japan and by the JSPS KAKENHI Grant-in-Aid for Young Scientists (B) 26820217.",

year = "2004",

doi = "10.1002/zaac.200400104",

language = "German",

volume = "630",

pages = "1313--1316",

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number = "8-9",

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TY - JOUR

T1 - Neubestimmung der ladungsdichte und topologische analyse von β-diboran bei 94 K

AU - Hübschle, Christian B.

AU - Messerschmidt, Marc

AU - Lentz, Dieter

AU - Luger, Peter

N1 - Funding Information: This study was supported by the "Research Program on Climate Change Adaptation (RECCA)" of the Ministry of Education, Culture, Sports, Science and Technology, Japan and by the JSPS KAKENHI Grant-in-Aid for Young Scientists (B) 26820217.

PY - 2004

Y1 - 2004

N2 - The experimental charge density of β-diborane was redetermined from 1779 reflections measured with MoKα radiation and CCD-area detection at 94(1) K, (sinθ/λ max = 1.11 Å -1. The strongly bent bond paths of the B-Hμ bonds were verified in the gradient vector field of the charge density. A quantitative topological analysis gave no indication for a bond critical point between the two boron atoms in accordance with theoretical calculations.

AB - The experimental charge density of β-diborane was redetermined from 1779 reflections measured with MoKα radiation and CCD-area detection at 94(1) K, (sinθ/λ max = 1.11 Å -1. The strongly bent bond paths of the B-Hμ bonds were verified in the gradient vector field of the charge density. A quantitative topological analysis gave no indication for a bond critical point between the two boron atoms in accordance with theoretical calculations.

KW - Boranes

KW - Boron

KW - Charge density

KW - X-ray crystal structure

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ER -

Neubestimmung der ladungsdichte und topologische analyse von β-diboran bei 94 K

Abstract

Keywords

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