Establishing Consistent van der Waals Volumes of Polyatomic Ions from Crystal Structures

ChemPhysChem ◽  
2013 ◽  
Vol 14 (14) ◽  
pp. 3221-3226 ◽  
Author(s):  
Witali Beichel ◽  
Philipp Eiden ◽  
Ingo Krossing
Keyword(s):  
Crystal Structures ◽  
Van Der Waals ◽  
Polyatomic Ions

Crystal Structures of Two New Cyclosporin Clathrates

2000 ◽  
Vol 65 (12) ◽  
pp. 1950-1958 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Alexandr Jegorov
Keyword(s):  
Crystal Structures ◽  
Methyl Ether ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Solvent Molecules ◽  
Butyl Methyl Ether

Two isomorphous clathrates formed by dihydrocyclosporin A or cyclosporin V with tert-butyl methyl ether are reported and compared with the structures of related P21-symmetry cyclosporin clathrates. The cyclosporin molecules in both structures are associated via van der Waals interactions forming cavities occupied by solvent molecules (cyclosporin : tert-butyl methyl ether is 1 : 2).

scholarly journals New crystal structures of alkali metal tetrakis(pentafluorophenyl)borates

2020 ◽  
Vol 43 (1) ◽  
pp. 99-101
Author(s):  
Daniel Duvinage ◽  
Artem Schröder ◽  
Enno Lork ◽  
Jens Beckmann
Keyword(s):  
Alkali Metal ◽  
Crystal Structures ◽  
Van Der Waals ◽  
Van Der Waals Radii

AbstractThe crystal structures of the salts [Li(1,2-F2C6H4)] [B(C6F5)4] (1) and Cs[B(C6F5)4] (2) comprise six Li···F contacts (1.965(3) − 2.312(3) Å) and twelve Cs···F contacts (3.0312(1) − 3.7397(2) Å), respectively, which are significantly shorter than the sum of van der Waals radii (3.29 and 4.90 Å).

scholarly journals Crystal structures of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(pentafluorophenyl)porphyrin as the chloroform monosolvate and tetrahydrofuran monosolvate

2020 ◽  
Vol 76 (2) ◽  
pp. 214-220
Author(s):  
Christopher J. Kingsbury ◽  
Keith J. Flanagan ◽  
Marc Kielmann ◽  
Brendan Twamley ◽  
Mathias O. Senge
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Van Der Waals ◽  
Supramolecular Interactions ◽  
Porphyrin Ring ◽  
Similar Conformation

The crystal structures of the title compounds, two solvates (CHCl3 and THF) of a symmetric and highly substituted porphyrin, C44H2Br8F20N4 or OBrTPFPP, are described. These structures each feature a non-planar porphyrin ring, exhibiting a similar conformation of the strained ring independent of solvent identity. These distorted porphyrins are able to form hydrogen bonds and sub-van der Waals halogen interactions with enclathrated solvent; supramolecular interactions of proximal macrocycles are additionally affected by solvent choice. The crystal studied for compound 1·CHCl3 was refined as an inversion twin. One pentafluorophenyl group was modelled as disordered over two sites [occupancy ratio = 0.462 (7):0.538 (7)]. The chloroform solvate was also modelled as disordered over two orientations [occupancy ratio = 0.882 (7): 0.118 (7).

Thermal expansion of β-succinic acid and α-adipic acid in relation to their crystal structures

1965 ◽  
Vol 285 (1402) ◽  
pp. 370-381 ◽  
Keyword(s):  
Thermal Expansion ◽  
Succinic Acid ◽  
Crystal Structures ◽  
Adipic Acid ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Molecular Packing ◽  
X Ray ◽  
Angular Vibration ◽  
Hydrogen Bonded

The thermal expansion quadrics of β -succinic acid and α -adipic acid have been determined by X-ray Weissenberg method. In adipic acid, X-ray measurements have been made between —100 and +100°C and in succinic acid between —150 and +130°C. In these monoclinic crystals, the minimum expansion corresponds to the c axis, which coincides with the direction of the hydrogen-bonded molecular columns. In other directions along which van der Waals forces prevail, thermal expansion is greater, being maximum perpendicular to the (100) planes, the direction of the obtuse bisectrix of the molecular packing angle. The thermal expansion is quantitatively explained by assuming an increase in the angular vibration of the molecules.

scholarly journals Evaluation of dispersion type metal···π arene interaction in arylbismuth compounds – an experimental and theoretical study

2018 ◽  
Vol 14 ◽  
pp. 2125-2145 ◽  
Author(s):  
Ana-Maria Preda ◽  
Małgorzata Krasowska ◽  
Lydia Wrobel ◽  
Philipp Kitschke ◽  
Phil C Andrews ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Van Der Waals ◽  
Structural Features ◽  
Van Der Waals Interactions ◽  
Model Systems ◽  
Bismuth Atom ◽  
Dispersion Energy ◽  
Space Group ◽  
Intermolecular Contacts ◽  
London Dispersion

The dispersion type Bi···π arene interaction is one of the important structural features in the assembly process of arylbismuth compounds. Several triarylbismuth compounds and polymorphs are discussed and compared based on the analysis of single crystal X-ray diffraction data and computational studies. First, the crystal structures of polymorphs of Ph3Bi (1) are described emphasizing on the description of London dispersion type bismuth···π arene interactions and other van der Waals interactions in the solid state and the effect of it on polymorphism. For comparison we have chosen the substituted arylbismuth compounds (C6H4-CH═CH2-4)3Bi (2), (C6H4-OMe-4)3Bi (3), (C6H3-t-Bu2-3,5)3Bi (4) and (C6H3-t-Bu2-3,5)2BiCl (5). The structural analyses revealed that only two of them show London dispersion type bismuth···π arene interactions. One of them is the styryl derivative 2, for which two polymorphs were isolated. Polymorph 2a crystallizes in the orthorhombic space group P212121, while polymorph 2b exhibits the monoclinic space group P21/c. The general structure of 2a is similar to the monoclinic C2/c modification of Ph3Bi (1a), which leads to the formation of zig-zag Bi–arenecentroid ribbons formed as a result of bismuth···π arene interactions and π···π intermolecular contacts. In the crystal structures of the polymorph 2b as well as for 4 bismuth···π arene interactions are not observed, but both compounds revealed C–HPh···π intermolecular contacts, as likewise observed in all of the three described polymorphs of Ph3Bi. For compound 3 intermolecular contacts as a result of coordination of the methoxy group to neighboring bismuth atoms are observed overruling Bi···π arene contacts. Compound 5 shows a combination of donor acceptor Bi···Cl and Bi···π arene interactions, resulting in an intermolecular pincer-type coordination at the bismuth atom. A detailed analysis of three polymorphs of Ph3Bi (1), which were chosen as model systems, at the DFT-D level of theory supported by DLPNO-CCSD(T) calculations reveals how van der Waals interactions between different structural features balance in order to stabilize molecular arrangements present in the crystal structure. Furthermore, the computational results allow to group this class of compounds into the range of heavy main group element compounds which have been characterized as dispersion energy donors in previous work.

The generation of possible crystal structures of primary amides

1983 ◽  
Vol 388 (1794) ◽  
pp. 133-175 ◽  
Keyword(s):  
Crystal Structures ◽  
Van Der Waals ◽  
Three Dimensional ◽  
Close Packing ◽  
Two Dimensional ◽  
Coulomb Interactions ◽  
Primary Amide ◽  
Size And Shape ◽  
Dimensional Crystal ◽  
Hydrogen Bonded

Procedures are outlined for generation of crystal structures of primary amide molecules by constructing the possible ways in which the molecules may pack. For each given one- or two-dimensional hydrogen-bonded array, ensembles of three-dimensional crystal structures are generated by considering the possible ways in which the arrays may be juxtaposed. Observed and generated hypothetical molecular arrangements are analysed to highlight both favourable and unfavourable features, par­ticularly in terms of close packing principles, the size and shape of the molecule, van der Waals and Coulomb interactions and N-H ∙ ∙ ∙ O bonding geometry.

scholarly journals Crystal structures of [(N,N-dimethylamino)methyl]ferrocene and (R p,R p)-bis{2-[(dimethylamino)methyl]ferrocenyl}dimethylsilane

2020 ◽  
Vol 76 (9) ◽  
pp. 1437-1441
Author(s):  
Anna Krupp ◽  
Jessica Wegge ◽  
Felix Otte ◽  
Johannes Kleinheider ◽  
Helene Wall ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Substitution Reaction ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Lithium Compound

The title compound [(N,N-dimethylamino)methyl]ferrocene, [Fe(C5H5)(C8H12N)], (1), is an interesting starting material for the synthesis of planar chiral 1,2-disubstituted ferrocenes, as demonstrated by the preparation of (R p,R p)-bis{2-[(dimethylamino)methyl]ferrocenyl}dimethylsilane, [Fe2(C5H5)2(C18H18N2Si)], (2), from the lithiated derivative of 1. The configuration of the lithium compound is unchanged after the substitution reaction and the chirality is preserved in space group P212121. In both compounds, the Cp rings adopt eclipsed conformations. Hirshfeld surface analysis was used to investigate the intermolecular interactions, and showed that H...H (van der Waals) interactions dominate in both structures with contact percentages of 83.9 and 88.4% for 1 and 2, respectively.

Molekül-und Kristallstrukturen des Dibrom- und Dijodmaleinsäurethioanhydrids Zum Verständnis der Korrelation zwischen / Crystal Structures of Dibrom- and Diiod Maleic Acid Thioanhydride

1980 ◽  
Vol 35 (1) ◽  
pp. 14-17 ◽  
Author(s):  
Walter Gonschorek
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
Maleic Acid ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Space Group ◽  
X Ray ◽  
Lattice Constants ◽  
Molecular And Crystal Structures

Abstract The molecular and crystal structures of dibrom maleic acid thioanhydride and diiod maleic acid thioanhydride have been determined by means of single-crystal X-ray intensities. The crystal structures are isomorphous and have the space group P41212 (enantiomorphous with P43212). The lattice constants are a = 7.543 Å, c = 12.155 Å (DBMTA) and a = 7.816 Å, c = 12.348 Å (DIMTA). The five-membered rings of the molecules are planar with maximum deviations of 0.003 Å (DBMTA) and 0.005 Å (DIMTA). Adjacent molecules are held together by van-der-Waals-forces.

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