Journal Article

DESY-2014-01052

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png A comparison of electron density from Hirshfeld-atomrefinement, X-ray wavefunction refinement andmultipole refinement on three urea derivatives

Checinska (Corresponding author) ; Morgenroth, W.Extern*DESY* ; Paulmann, C.Extern*DESY* ; Jayatilaka, D. ; Dittrich, B.Extern*

2013
RSC London

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Please use a persistent id in citations: doi:10.1039/C2CE26964C

Abstract: Electron density distributions of three urea derivatives N-methylurea, N-phenylurea and N,N′-diphenylurea were determined by single-crystal X-ray diffraction. High-resolution data were measured with synchrotron radiation. Data were subjected to a multipole refinement using the Hansen–Coppens multipole model, to Hirshfeld-atom refinement with and without a surrounding cluster of point charges/dipoles and to X-ray wavefunction refinement. Electron density distributions were evaluated in terms of deformation and residual electron density plots as well as bond critical points, atomic volumes and charges as defined in Bader's Theory of Atoms In Molecules. Given a sufficiently extended basis-set Hirshfeld-atom refinement yields results superior to multipole model refinements; best figures of merit were achieved by X-ray wavefunction refinement. Results indicate how conventional crystallographic studies can be systematically improved.

Note: (c) The Royal Society Chemistry; Post referee fulltext in progress; Embargo 12 months from publication

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Contributing Institute(s):

1. DOOR-User (DOOR)
2. FS-Photon Science (FS-PS)
3. Universität Frankfurt (UFrankf.)
4. externe Institute im Bereich Photon Science (UHH Geo)

Research Program(s):

1. DORIS Beamline F1 (POF2-54G13) (POF2-54G13)
2. FS-Proposal: I-20090042 EC (I-20090042-EC) (I-20090042-EC)
3. FS-Proposal: I-20070020 EC (I-20070020-EC) (I-20070020-EC)

Experiment(s):

1. DORIS Beamline F1 (DORIS III)

Appears in the scientific report 2013

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Database coverage:
; Allianz-Lizenz / DFG ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection ; Zoological Record

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