Use of X-Ray Diffraction, Molecular Simulations, and Spectroscopy to Determine the Molecular Packing in a Polymer-Fullerene Bimolecular Crystal

2012 ◽  
Vol 24 (45) ◽  
pp. 6071-6079 ◽  
Author(s):  
Nichole Cates Miller ◽  
Eunkyung Cho ◽  
Matthias J. N. Junk ◽  
Roman Gysel ◽  
Chad Risko ◽  
...  
Keyword(s):  
Molecular Simulations ◽  
Molecular Packing ◽  
X Ray Diffraction ◽  
X Ray

Three-Dimensional Molecular Packing of Thin Organic Films of PTCDI-C8Determined by Surface X-ray Diffraction

Langmuir ◽  
2008 ◽  
Vol 24 (22) ◽  
pp. 12742-12744 ◽  
Author(s):  
Tobias N. Krauss ◽  
Esther Barrena ◽  
Xue N. Zhang ◽  
Dimas G. de Oteyza ◽  
János Major ◽  
...  
Keyword(s):  
Three Dimensional ◽  
Molecular Packing ◽  
Organic Films ◽  
X Ray Diffraction ◽  
X Ray ◽  
Thin Organic Films

Unambiguous determination of molecular packing in crystalline donor domains of small molecule solution processed solar cell devices using routine X-ray diffraction techniques

2014 ◽  
Vol 2 (10) ◽  
pp. 3536 ◽  
Author(s):  
Aurélien Viterisi ◽  
Núria F. Montcada ◽  
Challuri Vijay Kumar ◽  
Francesc Gispert-Guirado ◽  
Eddy Martin ◽  
...  
Keyword(s):  
Solar Cell ◽  
Small Molecule ◽  
Molecular Packing ◽  
X Ray Diffraction ◽  
Solution Processed ◽  
X Ray ◽  
Unambiguous Determination

Structure Analysis of a Rodlike Macromolecule: Poly(2,2'-(p,p'-Biphenyl)−6,6'-bis(4-Phenylquinoline))

1988 ◽  
Vol 134 ◽  
Author(s):  
Craig W. Burkhart ◽  
Jerome B. Lando ◽  
John K. Stille
Keyword(s):  
Crystal Structure ◽  
Structure Analysis ◽  
Molecular Packing ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
X Ray ◽  
Fiber Diffraction ◽  
Herringbone Structure ◽  
Packing Analysis

ABSTRACTUniaxially oriented, crystalline fibers of poly(2,2'-(p,p'-biphenyl)- 6,6'-bis(4-phenylquinoline)) [PBPQ], were subjected to structure analysis via x-ray diffraction and molecular packing analysis. Packing analysis was required due to the sparse and diffuse nature of the fiber diffraction photographs. The combination of the two techniques allowed us to resolve the crystal structure. PBPQ packs in a syn conformation, in a modified herringbone structure. It has a unit cell of a = 16.2Å, b = 5.31Å, c = 21.4Å. There are two independent chains in the unit cell. An overview of the refinement of the crystal structure, the packing analysis and the crystallography are presented.

Adamantane derivatives of sulfonamide molecular crystals: structure, sublimation thermodynamic characteristics, molecular packing, and hydrogen bond networks

CrystEngComm ◽  
2015 ◽  
Vol 17 (4) ◽  
pp. 753-763 ◽  
Author(s):  
German L. Perlovich ◽  
Alex M. Ryzhakov ◽  
Valery V. Tkachev ◽  
Alexey N. Proshin
Keyword(s):  
Hydrogen Bond ◽  
Crystal Structures ◽  
Molecular Crystals ◽  
Thermodynamic Characteristics ◽  
Molecular Packing ◽  
Adamantane Derivatives ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bond Networks ◽  
Derivatives Of

The crystal structures of six adamantane derivatives of sulfonamides have been determined by X-ray diffraction and their sublimation and fusion processes have been studied.

A study of cyclohexane, piperidine and morpholine with X-ray diffraction and molecular simulations

2008 ◽  
Vol 139 (1-3) ◽  
pp. 23-28 ◽  
Author(s):  
Lorenzo Gontrani ◽  
Fabio Ramondo ◽  
Giulio Caracciolo ◽  
Ruggero Caminiti
Keyword(s):  
Molecular Simulations ◽  
X Ray Diffraction ◽  
X Ray

Molecular packing in new Langmuir-Blodgett systems investigated by X-ray specular reflectivity and grazing incidence X-ray diffraction

1996 ◽  
Vol 288 (1-2) ◽  
pp. 272-278 ◽  
Author(s):  
C. Giannini ◽  
L. Tapfer ◽  
M. Sauvage-Simkin ◽  
Y. Garreau ◽  
N. Jedrecy ◽  
...  
Keyword(s):  
Grazing Incidence ◽  
Molecular Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Langmuir Blodgett ◽  
Specular Reflectivity

Molecular Packing in Thermotropic Smectic Phases by Neutron and X-Ray Diffraction

1987 ◽  
Vol 149 (1) ◽  
pp. 329-345 ◽  
Author(s):  
R. M. Richardson ◽  
A. J. Leadbetter ◽  
M. A. Mazid ◽  
P. A. Tuckera
Keyword(s):  
Molecular Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Smectic Phases

Molecular Packing Structure of Mesogenic Octa-Hexyl Substituted Phthalocyanine Thin Film by X-ray Diffraction Analysis

2016 ◽  
Vol 16 (4) ◽  
pp. 3318-3321 ◽  
Author(s):  
Masashi Ohmori ◽  
Takuya Higashi ◽  
Akihiko Fujii ◽  
Masanori Ozaki
Keyword(s):  
Thin Film ◽  
Crystal Structure ◽  
Liquid Crystalline ◽  
Xrd Analysis ◽  
Molecular Packing ◽  
Normal Vector ◽  
Organic Thin Film ◽  
X Ray Diffraction ◽  
X Ray ◽  
Packing Structure

The molecular packing structure in a thin film of the liquid crystalline phthalocyanine, 1,4,8,11,15,18,22,25-octahexylphthalocyanine (C6PcH2), which is a promising small-molecular material for solution-processable organic thin-film solar cells, has been investigated by X-ray diffraction (XRD) measurement. The crystal structure of C6PcH2 in the spin-coated film was determined to be a centered rectangular structure (a= 36.4Å, b 20.3 Å). The tilt angle of the phthalocyanine core normal vector was 34–39° from the column axis, and the shortest intermolecular distance was 3.9–4.0 Å. The crystal structure determined by XRD analysis was ascertained to be consistent with that calculated by Fourier analysis.

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