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Title: First Full Structural Characterization of Chloro Formamidinium Salts: First Full Structural Characterization of Chloro Formamidinium Salts

Authors:
 [1];  [2];  [3]
  1. Institute of Inorganic Chemistry, RWTH Aachen University, 52056 Aachen Germany
  2. Institute of Inorganic Chemistry, RWTH Aachen University, 52056 Aachen Germany, Current address: Institute of Condensed Matter and Nanosciences (IMCN), Université catholique de Louvain, 1348 Louvain-la-Neuve Belgium
  3. Institute of Inorganic Chemistry, RWTH Aachen University, 52056 Aachen Germany, Jülich-Aachen Research Alliance (JARA-HPC), RWTH Aachen University, 52056 Aachen Germany
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1439480
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Zeitschrift fuer Anorganische und Allgemeine Chemie
Additional Journal Information:
Journal Name: Zeitschrift fuer Anorganische und Allgemeine Chemie Journal Volume: 644 Journal Issue: 22; Journal ID: ISSN 0044-2313
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
Germany
Language:
English

Citation Formats

Möller, Andreas, George, Janine, and Dronskowski, Richard. First Full Structural Characterization of Chloro Formamidinium Salts: First Full Structural Characterization of Chloro Formamidinium Salts. Germany: N. p., 2018. Web. doi:10.1002/zaac.201800164.
Möller, Andreas, George, Janine, & Dronskowski, Richard. First Full Structural Characterization of Chloro Formamidinium Salts: First Full Structural Characterization of Chloro Formamidinium Salts. Germany. doi:10.1002/zaac.201800164.
Möller, Andreas, George, Janine, and Dronskowski, Richard. Wed . "First Full Structural Characterization of Chloro Formamidinium Salts: First Full Structural Characterization of Chloro Formamidinium Salts". Germany. doi:10.1002/zaac.201800164.
@article{osti_1439480,
title = {First Full Structural Characterization of Chloro Formamidinium Salts: First Full Structural Characterization of Chloro Formamidinium Salts},
author = {Möller, Andreas and George, Janine and Dronskowski, Richard},
abstractNote = {},
doi = {10.1002/zaac.201800164},
journal = {Zeitschrift fuer Anorganische und Allgemeine Chemie},
number = 22,
volume = 644,
place = {Germany},
year = {2018},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1002/zaac.201800164

Citation Metrics:
Cited by: 1 work
Citation information provided by
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Works referenced in this record:

Effect of the damping function in dispersion corrected density functional theory
journal, March 2011

  • Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
  • Journal of Computational Chemistry, Vol. 32, Issue 7
  • DOI: 10.1002/jcc.21759

Zero-dimensional (CH3NH3)3Bi2I9 perovskite for optoelectronic applications
journal, December 2016


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Synthesis, crystal structure, magnetic and vibrational properties of formamidine-templated Co and Fe formates
journal, January 2015


Ueber Nitro- und Amidoguanidin
journal, January 1892


Diazoverbindungen aus Amidoguanidin, Beiträge zur Kenntnis der Diazohydrazoverbindungen (Tetrazene)
journal, January 1910

  • Hofmann, K. A.; Hock, Heinrich; Roth, Rudolf
  • Berichte der deutschen chemischen Gesellschaft, Vol. 43, Issue 1
  • DOI: 10.1002/cber.191004301187

The intrinsic properties of FA (1−x) MA x PbI 3 perovskite single crystals
journal, January 2017

  • Huang, Yuan; Li, Liang; Liu, Zonghao
  • Journal of Materials Chemistry A, Vol. 5, Issue 18
  • DOI: 10.1039/C7TA01441D

Projector augmented-wave method
journal, December 1994


IR-Spektroskopische Strukturuntersuchungen über Addukte aus Cyanamid und Halogenwasserstoff
journal, November 1961


[(CH 3 ) 3 NH] 3 Bi 2 I 9 : A Polar Lead-Free Hybrid Perovskite-Like Material as a Potential Semiconducting Absorber
journal, November 2017

  • Zhang, Jing; Han, Shiguo; Ji, Chengmin
  • Chemistry - A European Journal, Vol. 23, Issue 68
  • DOI: 10.1002/chem.201703346

Neutron powder diffraction and theory-aided structure refinement of rubidium and cesium ureate
journal, May 2016

  • Sterri, Kjersti B.; Deringer, Volker L.; Houben, Andreas
  • Zeitschrift für Naturforschung B, Vol. 71, Issue 5
  • DOI: 10.1515/znb-2015-0228

Synthesis, Resistivity, and Thermal Properties of the Cubic Perovskite NH2CH=NH2SnI3 and Related Systems
journal, December 1997

  • Mitzi, D. B.; Liang, K.
  • Journal of Solid State Chemistry, Vol. 134, Issue 2, p. 376-381
  • DOI: 10.1006/jssc.1997.7593

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT: Tool to Extract Chemical Bonding
journal, February 2016

  • Maintz, Stefan; Deringer, Volker L.; Tchougréeff, Andrei L.
  • Journal of Computational Chemistry, Vol. 37, Issue 11
  • DOI: 10.1002/jcc.24300

Ueber Methylisoharnstoff
journal, May 1900

  • Stieglitz, Julius; Mc Kee, R. H.
  • Berichte der deutschen chemischen Gesellschaft, Vol. 33, Issue 2
  • DOI: 10.1002/cber.19000330219

Ab initio ORTEP drawings: a case study of N-based molecular crystals with different chemical nature
journal, January 2014

  • Deringer, Volker L.; Stoffel, Ralf P.; Togo, Atsushi
  • CrystEngComm, Vol. 16, Issue 47
  • DOI: 10.1039/C4CE01637H

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


First principles phonon calculations in materials science
journal, November 2015


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


SUPERFLIP – a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions
journal, July 2007


Amine-templated polymeric Mg formates: crystalline scaffolds exhibiting extensive hydrogen bonding
journal, January 2012

  • Rossin, Andrea; Chierotti, Michele R.; Giambastiani, Giuliano
  • CrystEngComm, Vol. 14, Issue 13
  • DOI: 10.1039/c2ce25048a

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


The halogen bond made visible: experimental charge density of a very short intermolecular Cl⋯Cl donor–acceptor contact
journal, January 2012

  • Wang, Ruimin; Dols, Thomas S.; Lehmann, Christian W.
  • Chemical Communications, Vol. 48, Issue 54
  • DOI: 10.1039/c2cc32647g

Die Kristallstruktur von Azidoformamidinium-chlorid, [(H 2 N) 2 C–N 3 ]Cl
journal, April 1972

  • Henke, H.; Bärnighausen, H.
  • Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 28, Issue 4
  • DOI: 10.1107/S0567740872003784

Zur Kenntniss des Cyanamids. Methoden zur Entschweflung
journal, July 1874

  • Mulder, E.; Smit, J. A. Roorda
  • Berichte der deutschen chemischen Gesellschaft, Vol. 7, Issue 2
  • DOI: 10.1002/cber.187400702213

Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations
journal, August 1993

  • Dronskowski, Richard; Bloechl, Peter E.
  • The Journal of Physical Chemistry, Vol. 97, Issue 33
  • DOI: 10.1021/j100135a014

Azidoformamidinium- und Azidoformimidiumazid-Salze. Mesomeriestabilisierte Azide
journal, November 1967


Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids
journal, September 2013

  • Maintz, Stefan; Deringer, Volker L.; Tchougréeff, Andrei L.
  • Journal of Computational Chemistry, Vol. 34, Issue 29
  • DOI: 10.1002/jcc.23424

Preparation of Cyanamide Hydrochloride
journal, June 1926

  • Pinck, L.; Hetherington, H.
  • Industrial & Engineering Chemistry, Vol. 18, Issue 6
  • DOI: 10.1021/ie50198a605

Ab initiomolecular dynamics for liquid metals
journal, January 1993


High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010


Ueber das sogenannte Diazoguanidin
journal, January 1901


Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets
journal, June 2011

  • Deringer, Volker L.; Tchougréeff, Andrei L.; Dronskowski, Richard
  • The Journal of Physical Chemistry A, Vol. 115, Issue 21
  • DOI: 10.1021/jp202489s

A density-functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: II. Vibrational spectroscopy
journal, June 2010


Vibrational and dielectric properties of C 60 from density‐functional perturbation theory
journal, June 1994

  • Giannozzi, Paolo; Baroni, Stefano
  • The Journal of Chemical Physics, Vol. 100, Issue 11
  • DOI: 10.1063/1.466753

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures
journal, October 2008


Crystallographic Computing System JANA2006: General features
journal, January 2014

  • Petříček, Václav; Dušek, Michal; Palatinus, Lukáš
  • Zeitschrift für Kristallographie - Crystalline Materials, Vol. 229, Issue 5
  • DOI: 10.1515/zkri-2014-1737

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Anisotropic thermal motion in transition-metal carbonyls from experiments and ab initio theory
journal, January 2016

  • Deringer, Volker L.; Wang, Ai; George, Janine
  • Dalton Transactions, Vol. 45, Issue 35
  • DOI: 10.1039/C6DT02487D

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013