Effect of substituents in the molecular and supramolecular architectures of 1-ferrocenyl-2-(aryl)thioethanones

CrystEngComm ◽  
2015 ◽  
Vol 17 (16) ◽  
pp. 3089-3102 ◽  
Author(s):  
J. L. Ferreira da Silva ◽  
Shrika G. Harjivan ◽  
André P. Ferreira ◽  
Karina Shimizu ◽  
M. Matilde Marques ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Relative Positioning ◽  
Effect Of Substituents ◽  
Supramolecular Architectures ◽  
Weak Hydrogen Bonding

Relative positioning of substituents in a molecule is determinant in crystal packing of 1-ferrocenyl-2-(aryl)thioethanone derivatives displaying weak hydrogen bonding ability.

Salt formation, hydrogen-bonding patterns and supramolecular architectures of acridine with salicylic and hippuric acid molecules

2021 ◽  
Vol 77 (12) ◽  
Author(s):  
Suresh Suganya ◽  
Kandasamy Saravanan ◽  
Ramakrishnan Jaganathan ◽  
Poomani Kumaradhas
Keyword(s):  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Hippuric Acid ◽  
Crystal Packing ◽  
Noncovalent Interactions ◽  
Salt Formation ◽  
Aminosalicylic Acid ◽  
Dispersion Interactions ◽  
Supramolecular Architectures ◽  
Quantitative Contributions

The intermolecular interactions and salt formation of acridine with 4-aminosalicylic acid, 5-chlorosalicylic acid and hippuric acid were investigated. The salts obtained were acridin-1-ium 4-aminosalicylate (4-amino-2-hydroxybenzoate), C13H10N+·C7H6NO3 − (I), acridin-1-ium 5-chlorosalicylate (5-chloro-2-hydroxybenzoate), C13H10N+·C7H4ClO3 − (II), and acridin-1-ium hippurate (2-benzamidoacetate) monohydrate, C13H10N+·C9H8NO3 −·H2O (III). Acridine is involved in strong intermolecular interactions with the hydroxy group of the three acids, enabling it to form supramolecular assemblies. Hirshfeld surfaces, fingerprint plots and enrichment ratios were generated and investigated, and the intermolecular interactions were analyzed, revealing their quantitative contributions in the crystal packing of salts I, II and III. A quantum theory of atoms in molecules (QTAIM) analysis shows the charge–density distribution of the intermolecular interactions. The isosurfaces of the noncovalent interactions were studied, which allows visualization of where the hydrogen-bonding and dispersion interactions contribute within the crystal.

Structure of Another Phase of (1-Phenyl-3-(2-[(2-aminoethyl)amino]ethylimino)-1-buten-1-olato-O,N,N',N")palladium(II) Perchlorate

1992 ◽  
Vol 57 (1) ◽  
pp. 85-92
Author(s):  
Bohumil Kratochvíl ◽  
Jan Ondráček ◽  
Jiří Novotný ◽  
Josef Macíček ◽  
Václav Haber
Keyword(s):  
Hydrogen Bonding ◽  
Title Compound ◽  
Electrostatic Interactions ◽  
Crystal Packing ◽  
Heavy Atom ◽  
Β Phase ◽  
Weak Hydrogen Bonding ◽  
Independent Molecules ◽  
Heavy Atom Method

The structure of the β-phase of (1-phenyl-3-(2-[(2-aminoethyl)amino]-ethylimino)-1-buten-1-olato-O,N,N',N") palladium(II) perchlorate, β-[Pd(baden)]ClO4, was solved by the heavy atom method and refined anisotropically to R = 0.035 for 11 226 unique observed reflections. The title compound is orthorhombic, a = 14.152(2), b = 12.507(1), c = 20.012(2) Å, Pca21, Z = 8. The structure contains two symmetrically independent molecules both formed by two five-membered and two six-membered rings (one of them is phenyl) and disordered perchlorate anion. The crystal packing is predominantly given by electrostatic interactions accompanied by weak hydrogen bonding among nitrogens and perhlorate oxygens. No structural significant differences between α- and β-phases were found.

A nitrobenzene and dimethylformamide clathrate of (pyridine)[5,10,15-tris(4-cyanophenyl)-20-(2-quinolyl)porphyrinato]zinc(II)

2006 ◽  
Vol 62 (4) ◽  
pp. m753-m756 ◽  
Author(s):  
Sankar Muniappan ◽  
Sophia Liptsman ◽  
Israel Goldberg
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Crystal Packing ◽  
Zinc Ion ◽  
Pyridine Ligand ◽  
Macrocyclic Ring ◽  
Porphyrin Complex ◽  
Dipole Interactions ◽  
Weak Hydrogen Bonding

The title compound, [Zn(C50H26N8)(C5H5N)]·C6H5NO2·C3H7NO, is a nitrobenzene clathrate of a five-coordinate zinc–pyridine–porphyrin complex with different substituents at the meso positions of the metalloporphyrin core. The complex adopts a domed conformation with the central zinc ion deviating from the plane of the macrocyclic ring towards the apical pyridine ligand. The crystal packing is characterized by a layered arrangement of the porphyrin molecules with dipole–dipole interactions and weak hydrogen bonding contributing to the stabilization of the crystal structure. While the nitrobenzene solvent is well localized within the open porphyrin layers, molecules of the dimethylformamide are severely disordered in elongated interlayer channel voids

scholarly journals Effects of alkanolamine solvents on the aggregation states of reactive dyes in concentrated solutions and the properties of the solutions

RSC Advances ◽  
2021 ◽  
Vol 11 (18) ◽  
pp. 10929-10934
Author(s):  
Chuangui Cao ◽  
Zhihui Zhao ◽  
Yong Qi ◽  
Hui Peng ◽  
Kuanjun Fang ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Steric Hindrance ◽  
Reactive Dyes ◽  
Concentrated Solutions ◽  
Weak Hydrogen Bonding ◽  
Dye Aggregation

The solvent, DEA, reduces the dye aggregation that may be caused by the weak hydrogen bonding and relatively smaller steric hindrance effect.

scholarly journals One-Dimensional Organic–Inorganic Material (C6H9N2)2BiCl5: From Synthesis to Structural, Spectroscopic, and Electronic Characterizations

2021 ◽  
Vol 22 (4) ◽  
pp. 2030
Author(s):  
Hela Ferjani ◽  
Hammouda Chebbi ◽  
Mohammed Fettouhi
Keyword(s):  
Hydrogen Bonding ◽  
Density Functional ◽  
Crystal Packing ◽  
Diffuse Reflectance Spectrum ◽  
Enrichment Ratio ◽  
One Dimensional ◽  
Organic Part ◽  
Fukui Indices ◽  
The Stability ◽  
The One

The new organic–inorganic compound (C6H9N2)2BiCl5 (I) has been grown by the solvent evaporation method. The one-dimensional (1D) structure of the allylimidazolium chlorobismuthate (I) has been determined by single crystal X-ray diffraction. It crystallizes in the centrosymmetric space group C2/c and consists of 1-allylimidazolium cations and (1D) chains of the anion BiCl52−, built up of corner-sharing [BiCl63−] octahedra which are interconnected by means of hydrogen bonding contacts N/C–H⋯Cl. The intermolecular interactions were quantified using Hirshfeld surface analysis and the enrichment ratio established that the most important role in the stability of the crystal structure was provided by hydrogen bonding and H···H interactions. The highest value of E was calculated for the contact N⋯C (6.87) followed by C⋯C (2.85) and Bi⋯Cl (2.43). These contacts were favored and made the main contribution to the crystal packing. The vibrational modes were identified and assigned by infrared and Raman spectroscopy. The optical band gap (Eg = 3.26 eV) was calculated from the diffuse reflectance spectrum and showed that we can consider the material as a semiconductor. The density functional theory (DFT) has been used to determine the calculated gap, which was about 3.73 eV, and to explain the electronic structure of the title compound, its optical properties, and the stability of the organic part by the calculation of HOMO and LUMO energy and the Fukui indices.

scholarly journals Theoretical Study of the Structures of 4-(2,3,5,6-Tetrafluoropyridyl)Diphenylphosphine Oxide and Tris(Pentafluorophenyl)Phosphine Oxide: Why Does the Crystal Structure of (Tetrafluoropyridyl)Diphenylphosphine Oxide Have Two Different P=O Bond Lengths?

Molecules ◽  
2020 ◽  
Vol 25 (12) ◽  
pp. 2778
Author(s):  
Joseph R. Lane ◽  
Graham C. Saunders
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Phosphine Oxide ◽  
Density Functional ◽  
Lone Pair ◽  
Diphenylphosphine Oxide ◽  
Functional Theory ◽  
Weak Hydrogen Bonding ◽  
Independent Molecules ◽  
The Difference

The crystal structure of 4-(2,3,5,6-tetrafluoropyridyl)diphenylphosphine oxide (1) contains two independent molecules in the asymmetric unit. Although the molecules are virtually identical in all other aspects, the P=O bond distances differ by ca. 0.02 Å. In contrast, although tris(pentafluorophenyl)phosphine oxide (2) has a similar crystal structure, the P=O bond distances of the two independent molecules are identical. To investigate the reason for the difference, a density functional theory study was undertaken. Both structures comprise chains of molecules. The attraction between molecules of 1, which comprises lone pair–π, weak hydrogen bonding and C–H∙∙∙arene interactions, has energies of 70 and 71 kJ mol−1. The attraction between molecules of 2 comprises two lone pair–π interactions, and has energies of 99 and 100 kJ mol−1. There is weak hydrogen bonding between molecules of adjacent chains involving the oxygen atom of 1. For one molecule, this interaction is with a symmetry independent molecule, whereas for the other, it also occurs with a symmetry related molecule. This provides a reason for the difference in P=O distance. This interaction is not possible for 2, and so there is no difference between the P=O distances of 2.

The chemistry of aliphatic unconjugated nitramines. II. Intramolecular properties and crystal packing

1969 ◽  
Vol 22 (12) ◽  
pp. 2505 ◽  
Author(s):  
J Stals
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Dipole Moments ◽  
Molecular Crystals ◽  
Bond Orders ◽  
Bond Energies ◽  
Electric Dipole Moments ◽  
Charge Distributions ◽  
Hydrogen Bonding Interactions ◽  
Vb Structures

The VESCF(BJ)-MO electric dipole moments, molecular ionization potentials, electronic bond energies, charge distributions, and bond orders for nitramide, N-methylnitramine, and s- and as-N,N- dimethylnitramines are reported. The packing of nitramide, RDX, and HNX in their molecular crystals is rationalized in terms of electrostatic and hydrogen-bonding interactions. Simple VB structures do not readily predict their calculated MO charge distributions and bond orders.

Self-assembly of 2,6-dimethylpyridine on Cu(110) directed by weak hydrogen bonding

2007 ◽  
Vol 601 (16) ◽  
pp. L91-L94 ◽  
Author(s):  
Junseok Lee ◽  
Daniel B. Dougherty ◽  
John T. Yates
Keyword(s):  
Hydrogen Bonding ◽  
Self Assembly ◽  
Weak Hydrogen Bonding
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