The Structures of Difluorodiisocyanatomethane, CF2((NCO)2:  X-ray Crystallography, Gas Electron Diffraction, and Quantum Chemical Calculations

Jürgen Buschmann; Dieter Lentz; Peter Luger; Matthias Röttger; Heinz Oberhammer

doi:10.1021/jp0007181

The Structures of Difluorodiisocyanatomethane, CF2((NCO)2: X-ray Crystallography, Gas Electron Diffraction, and Quantum Chemical Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp0007181 ◽

2000 ◽

Vol 104 (30) ◽

pp. 7123-7128 ◽

Cited By ~ 2

Author(s):

Jürgen Buschmann ◽

Dieter Lentz ◽

Peter Luger ◽

Matthias Röttger ◽

Heinz Oberhammer

Keyword(s):

Electron Diffraction ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Gas Electron Diffraction ◽

X Ray ◽

X Ray Crystallography

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Molecular Structures of Chloro(phthalocyaninato)-aluminum(III) and -gallium(III) as Determined by Gas Electron Diffraction and Quantum Chemical Calculations: Quantum Chemical Calculations on Fluoro(phthalocyaninato)-aluminum(III) and -gallium(III), Chloro(tetrakis(1,2,5-thiadiazole)porphyrazinato)-aluminum(III) and -gallium(III) and Comparison with their X-ray Structures

The Journal of Physical Chemistry A ◽

10.1021/jp804105d ◽

2008 ◽

Vol 112 (38) ◽

pp. 9075-9082 ◽

Cited By ~ 18

Author(s):

Tatyana Strenalyuk ◽

Svein Samdal ◽

Hans Vidar Volden

Keyword(s):

Electron Diffraction ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Molecular Structures ◽

Gas Electron Diffraction ◽

X Ray

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Structure and vibrational properties of ethyltrioxorhenium(vii), C2H5ReO3, investigated by gas electron diffraction, single crystal X-ray diffraction, IR spectroscopy and quantum chemical calculations

Journal of the Chemical Society Dalton Transactions ◽

10.1039/b204235p ◽

2002 ◽

pp. 3342 ◽

Cited By ~ 7

Author(s):

Anthony J. Downs ◽

Martin R. Geisberger ◽

Jennifer C. Green ◽

Tim M. Greene ◽

Arne Haaland ◽

...

Keyword(s):

Electron Diffraction ◽

Ir Spectroscopy ◽

Single Crystal ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Gas Electron Diffraction ◽

Vibrational Properties ◽

X Ray Diffraction ◽

X Ray

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Structure and Conformational Properties of Diacetyl Sulfide in the Gaseous and Condensed Phases Explored by Gas Electron Diffraction, Single-Crystal X-ray Diffraction, Vibrational Spectroscopy, and Quantum Chemical Calculations

Journal of the American Chemical Society ◽

10.1021/ja0117884 ◽

2001 ◽

Vol 123 (50) ◽

pp. 12623-12631 ◽

Cited By ~ 8

Author(s):

Rosana M. Romano ◽

Carlos O. Della Védova ◽

Anthony J. Downs ◽

Heinz Oberhammer ◽

Simon Parsons

Keyword(s):

Electron Diffraction ◽

Single Crystal ◽

Quantum Chemical Calculations ◽

Vibrational Spectroscopy ◽

Quantum Chemical ◽

Gas Electron Diffraction ◽

Condensed Phases ◽

X Ray Diffraction ◽

X Ray ◽

Conformational Properties

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The molecular structure of tris-2,2,6,6-tetramethyl-heptane-3,5-dione aluminium: gas-phase electron diffraction, quantum chemical calculations and X-ray crystallography

Structural Chemistry ◽

10.1007/s11224-010-9729-0 ◽

2011 ◽

Vol 22 (2) ◽

pp. 393-399 ◽

Cited By ~ 9

Author(s):

N. V. Belova ◽

B. Dalhus ◽

G. V. Girichev ◽

N. I. Giricheva ◽

A. Haaland ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Gas Phase ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

X Ray ◽

X Ray Crystallography ◽

Gas Phase Electron Diffraction

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ChemInform Abstract: The Molecular Structure of 1,2,3-Trichlorobenzene Determined by Combined Analysis of Data from Gas Electron Diffraction and Liquid Crystal NMR and by X-Ray Crystallography

ChemInform ◽

10.1002/chin.199107036 ◽

2010 ◽

Vol 22 (7) ◽

pp. no-no

Author(s):

A. J. BLAKE ◽

R. BLOM ◽

S. CRADOCK ◽

S. L. DAVIDSON ◽

D. W. H. RANKIN

Keyword(s):

Molecular Structure ◽

Liquid Crystal ◽

Electron Diffraction ◽

Gas Electron Diffraction ◽

Combined Analysis ◽

X Ray ◽

X Ray Crystallography

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Molecular Structure and Conformations of 2,2-Di-tert-butyl-1,3-diaza-2-silacyclopentane: Gas Electron Diffraction and Quantum Chemical Calculations

Inorganic Chemistry ◽

10.1021/ic0497836 ◽

2004 ◽

Vol 43 (11) ◽

pp. 3537-3542 ◽

Cited By ~ 5

Author(s):

Heinz Oberhammer ◽

Georgiy V. Girichev ◽

Nina I. Giricheva ◽

Alexander V. Krasnov ◽

Uwe Klingebiel

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Gas Electron Diffraction ◽

Tert Butyl

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Molecular structure of N-Trifluoroacetylpiperidine 1 and 4-Methylpyridine-N-Oxide studied by Gas Electron Diffraction and Quantum Chemical Calculations

Vietnam Journal of Chemistry ◽

10.1002/vjch.2019600039 ◽

2020 ◽

Vol 58 (2) ◽

pp. 139-144

Author(s):

Le Kim Long ◽

Tran Dinh Phien ◽

Nguyen Hoang Trang ◽

Belova Natalya Vytalevna

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Gas Electron Diffraction

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The synergy of different solid-state techniques to elucidate the supramolecular assembly of two 1H-benzotriazole polymorphs

Physical Chemistry Chemical Physics ◽

10.1039/c9cp03209f ◽

2019 ◽

Vol 21 (36) ◽

pp. 19879-19889

Author(s):

María Mar Quesada-Moreno ◽

Juan Ramón Avilés-Moreno ◽

Juan Jesús López-González ◽

Fco. Javier Zúñiga ◽

Dolores Santa María ◽

...

Keyword(s):

Solid State ◽

Quantum Chemical Calculations ◽

Absolute Configuration ◽

Quantum Chemical ◽

Supramolecular Structure ◽

Supramolecular Assembly ◽

X Ray ◽

X Ray Crystallography ◽

The Absolute

4aα (chiral) and 4aβ (achiral) polymorphs of 1H-benzotriazole are studied by X-ray crystallography, SSNMR, IR, Raman, VCD, and quantum chemical calculations. The absolute configuration of the supramolecular structure of 4aα polymorph is determined.

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Structural and thermochemical studies of pyrrolidine borane and piperidine borane by gas electron diffraction and quantum chemical calculations

Structural Chemistry ◽

10.1007/s11224-020-01647-0 ◽

2020 ◽

Vol 32 (1) ◽

pp. 205-213

Author(s):

Aliyu M. Ja’o ◽

Derek A. Wann ◽

Conor D. Rankine ◽

João P. F. Nunes ◽

Jean-Claude Guillemin ◽

...

Keyword(s):

Electron Diffraction ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Gas Electron Diffraction

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Structure and Conformational Properties of N-Pentafluorosulfur(sulfuroxide difluoride imide) SF5NS(O)F2: Vibrational Analysis, Gas Electron Diffraction, and Quantum Chemical Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp068671s ◽

2007 ◽

Vol 111 (11) ◽

pp. 2243-2247 ◽

Cited By ~ 6

Author(s):

Rosa M. S. Alvarez ◽

Edgardo H. Cutin ◽

Rüdiger Mews ◽

Heinz Oberhammer

Keyword(s):

Electron Diffraction ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Vibrational Analysis ◽

Gas Electron Diffraction ◽

Conformational Properties

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