Prediction of Molecular Packing Motifs in Organic Crystals by Neural Graph Fingerprints

2018 ◽  
pp. 26-34
Author(s):  
Daiki Ito ◽  
Raku Shirasawa ◽  
Shinnosuke Hattori ◽  
Shigetaka Tomiya ◽  
Gouhei Tanaka
Keyword(s):  
Molecular Packing ◽  
Organic Crystals

Crystallization Force-A Density Functional Theory Concept for Revealing Intermolecular Interactions and Molecular Packing in Organic Crystals

2008 ◽  
Vol 15 (2) ◽  
pp. 361-371 ◽  
Author(s):  
Tonglei Li ◽  
Paul W. Ayers ◽  
Shubin Liu ◽  
Matthew J. Swadley ◽  
Clare Aubrey-Medendorp
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Molecular Packing ◽  
Organic Crystals ◽  
Functional Theory

Topology of molecular packings in organic crystals

2000 ◽  
Vol 56 (6) ◽  
pp. 1035-1045 ◽  
Author(s):  
E. V. Peresypkina ◽  
V. A. Blatov
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Organic Compounds ◽  
Coordination Sphere ◽  
Molecular Packing ◽  
Organic Crystals ◽  
Topological Properties ◽  
Coordination Numbers ◽  
Intermolecular Contacts ◽  
Coordination Spheres

Using the methods of coordination sequences and of molecular Voronoi–Dirichlet polyhedra, the topological properties of molecular packings and molecular coordination numbers (MCNs) were determined in the crystal structures of 33 575 monosystem organic compounds within the first three coordination spheres. Numerous examples of disagreement between the topology of molecular packing and the system of intermolecular contacts in a crystal structure were found. It is concluded that within the first coordination sphere most of the molecules tend to arrange with MCN = 14, obeying the model of the thinnest covering of space, but molecular packings as a whole tend to be constructed according to one of the close packings.

Organic Crystals with Tunable Emission Colors Based on a Single Organic Molecule and Different Molecular Packing Structures

2006 ◽  
Vol 18 (18) ◽  
pp. 2369-2372 ◽  
Author(s):  
H. Y. Zhang ◽  
Z. L. Zhang ◽  
K. Q. Ye ◽  
J. Y. Zhang ◽  
Y. Wang
Keyword(s):  
Organic Molecule ◽  
Molecular Packing ◽  
Organic Crystals ◽  
Tunable Emission

Interpretation of irradiation-induced changes in electron diffractograms and images of extinction contours at low temperatures

1984 ◽  
Vol 42 ◽  
pp. 268-269
Author(s):  
E. Knapek ◽  
H. Formanek ◽  
G. Lefranc ◽  
I. Dietrich
Keyword(s):  
Low Temperatures ◽  
Carbon Films ◽  
Organic Crystals ◽  
Wide Spread ◽  
Lens System ◽  
Preparation Conditions ◽  
Thin Carbon ◽  
Electron Diffractograms ◽  
Diffraction Patterns ◽  
Induced Changes

A few years ago results on cryoprotection of L-valine were reported, where the values of the critical fluence De i.e, the electron exposure which decreases the intensity of the diffraction reflections by a factor e, amounted to the order of 2000 + 1000 e/nm2. In the meantime a discrepancy arose, since several groups published De values between 100 e/nm2 and 1200 e/nm2 /1 - 4/. This disagreement and particularly the wide spread of the results induced us to investigate more thoroughly the behaviour of organic crystals at very low temperatures during electron irradiation.For this purpose large L-valine crystals with homogenuous thickness were deposited on holey carbon films, thin carbon films or Au-coated holey carbon films. These specimens were cooled down to nearly liquid helium temperature in an electron microscope with a superconducting lens system and irradiated with 200 keU-electrons. The progress of radiation damage under different preparation conditions has been observed with series of electron diffraction patterns and direct images of extinction contours.

NONLINEAR CONDUCTIVITY IN QUASI-ONE-DIMENSIONAL ORGANIC CRYSTALS

1981 ◽  
Vol 42 (C7) ◽  
pp. C7-315-C7-322 ◽  
Author(s):  
E. M. Conwell ◽  
N. C. Banik
Keyword(s):  
Organic Crystals ◽  
Nonlinear Conductivity ◽  
One Dimensional

Organic Crystals, Germanates, Semiconductors

1980 ◽  
Author(s):  
L. N. Demianets ◽  
G. A. Emelchenko ◽  
J. Hesse ◽  
N. Karl ◽  
A. N. Lobachev ◽  
...  
Keyword(s):  
Organic Crystals

Stereoisomerization during Molecular Packing

2021 ◽  
pp. 2100986
Author(s):  
Shidang Xu ◽  
Yukun Duan ◽  
Purnima Manghnani ◽  
Kenry ◽  
Chengjian Chen ◽  
...  
Keyword(s):  
Molecular Packing
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