Crystal and molecular structures and experimentally determined charge densities of fluorinated ethenes

Dieter Lentz, Ansgar Bach, Jürgen Buschmann, Peter Luger, Marc Messerschmidt

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

Crystals of various fluorinated ethenes were grown by in situ crystallization from their melts on a diffractometer, allowing the structures of tetrafluoroethene (C2F4), trifluoroethene (C 2HF)3, 1,1-difluoroethene (C2H 2F2), (E)-1,2-difluoroethene (C2H 2F2), and (Z)-1,2-difluoroethene (C2H 2F2) to be determined by X-ray crystallography. Unexpectedly, the C=C bond lengths show only small variations arising from fluorine substitution. These findings are supported by ab initio calculations at a DFT level of theory and the results of topological analyses of the experimentally determined and theoretically calculated charge densities.

Original languageEnglish (US)
Pages (from-to)5059-5066
Number of pages8
JournalChemistry - A European Journal
Volume10
Issue number20
DOIs
StatePublished - Oct 11 2004
Externally publishedYes

Fingerprint

Fluorine
X ray crystallography
Diffractometers
Bond length
Crystallization
Charge density
Discrete Fourier transforms
Molecular structure
Substitution reactions
Crystal structure
Crystals
trifluoroethene
ethylene
tetrafluoroethylene

Keywords

  • Charge density
  • Ethenes
  • Fluorinated ethenes
  • Fluorine
  • Solid-state structures
  • X-ray diffraction

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Crystal and molecular structures and experimentally determined charge densities of fluorinated ethenes. / Lentz, Dieter; Bach, Ansgar; Buschmann, Jürgen; Luger, Peter; Messerschmidt, Marc.

In: Chemistry - A European Journal, Vol. 10, No. 20, 11.10.2004, p. 5059-5066.

Research output: Contribution to journalArticle

Lentz, Dieter ; Bach, Ansgar ; Buschmann, Jürgen ; Luger, Peter ; Messerschmidt, Marc. / Crystal and molecular structures and experimentally determined charge densities of fluorinated ethenes. In: Chemistry - A European Journal. 2004 ; Vol. 10, No. 20. pp. 5059-5066.
@article{cc0132924d744d79b32ae13ea4030d55,
title = "Crystal and molecular structures and experimentally determined charge densities of fluorinated ethenes",
abstract = "Crystals of various fluorinated ethenes were grown by in situ crystallization from their melts on a diffractometer, allowing the structures of tetrafluoroethene (C2F4), trifluoroethene (C 2HF)3, 1,1-difluoroethene (C2H 2F2), (E)-1,2-difluoroethene (C2H 2F2), and (Z)-1,2-difluoroethene (C2H 2F2) to be determined by X-ray crystallography. Unexpectedly, the C=C bond lengths show only small variations arising from fluorine substitution. These findings are supported by ab initio calculations at a DFT level of theory and the results of topological analyses of the experimentally determined and theoretically calculated charge densities.",
keywords = "Charge density, Ethenes, Fluorinated ethenes, Fluorine, Solid-state structures, X-ray diffraction",
author = "Dieter Lentz and Ansgar Bach and J{\"u}rgen Buschmann and Peter Luger and Marc Messerschmidt",
year = "2004",
month = "10",
day = "11",
doi = "10.1002/chem.200400223",
language = "English (US)",
volume = "10",
pages = "5059--5066",
journal = "Chemistry - A European Journal",
issn = "0947-6539",
publisher = "Wiley-VCH Verlag",
number = "20",

}

TY - JOUR

T1 - Crystal and molecular structures and experimentally determined charge densities of fluorinated ethenes

AU - Lentz, Dieter

AU - Bach, Ansgar

AU - Buschmann, Jürgen

AU - Luger, Peter

AU - Messerschmidt, Marc

PY - 2004/10/11

Y1 - 2004/10/11

N2 - Crystals of various fluorinated ethenes were grown by in situ crystallization from their melts on a diffractometer, allowing the structures of tetrafluoroethene (C2F4), trifluoroethene (C 2HF)3, 1,1-difluoroethene (C2H 2F2), (E)-1,2-difluoroethene (C2H 2F2), and (Z)-1,2-difluoroethene (C2H 2F2) to be determined by X-ray crystallography. Unexpectedly, the C=C bond lengths show only small variations arising from fluorine substitution. These findings are supported by ab initio calculations at a DFT level of theory and the results of topological analyses of the experimentally determined and theoretically calculated charge densities.

AB - Crystals of various fluorinated ethenes were grown by in situ crystallization from their melts on a diffractometer, allowing the structures of tetrafluoroethene (C2F4), trifluoroethene (C 2HF)3, 1,1-difluoroethene (C2H 2F2), (E)-1,2-difluoroethene (C2H 2F2), and (Z)-1,2-difluoroethene (C2H 2F2) to be determined by X-ray crystallography. Unexpectedly, the C=C bond lengths show only small variations arising from fluorine substitution. These findings are supported by ab initio calculations at a DFT level of theory and the results of topological analyses of the experimentally determined and theoretically calculated charge densities.

KW - Charge density

KW - Ethenes

KW - Fluorinated ethenes

KW - Fluorine

KW - Solid-state structures

KW - X-ray diffraction

UR - http://www.scopus.com/inward/record.url?scp=7044274681&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=7044274681&partnerID=8YFLogxK

U2 - 10.1002/chem.200400223

DO - 10.1002/chem.200400223

M3 - Article

C2 - 15372660

AN - SCOPUS:7044274681

VL - 10

SP - 5059

EP - 5066

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

SN - 0947-6539

IS - 20

ER -