Chiral Coordination Polymers of Mandelate and its Derivatives: Tuning Crystal Packing by Modulation of Hydrogen Bonding

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.

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

Australian Journal of Chemistry ◽

10.1071/ch9692505 ◽

1969 ◽

Vol 22 (12) ◽

pp. 2505 ◽

Cited By ~ 8

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.

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Hydrated metal(II) complexes of N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, glycylglycine, threonine, serine, valine and methionine: a monomeric complex and coordination polymers in one, two and three dimensions linked by hydrogen bonding. Corrigendum

Acta Crystallographica Section B Structural Science ◽

10.1107/s0108768105042059 ◽

2006 ◽

Vol 62 (1) ◽

pp. 165-165

Author(s):

M. Luz Godino Salido ◽

Paloma Arranz Mascarós ◽

Rafaél López Garzón ◽

M. Dolores Gutiérrez Valero ◽

John N. Low ◽

...

Keyword(s):

Hydrogen Bonding ◽

Synchrotron Radiation ◽

Data Collection ◽

Coordination Polymers ◽

Data Reduction ◽

Three Dimensions ◽

Compound Viii ◽

Monomeric Complex ◽

Cell Refinement ◽

Derivatives Of

Some of the data collection details for compound (VIII) were incorrectly given in Table 1 of Godino Salido et al. (2004). The data for compound VIII in this paper were collected using synchrotron radiation at the Daresbury SRS station 9.8, λ = 0.6935 Å (Cernik et al., 1997; Clegg, 2000). The data were collected using a Bruker SMART 1K CCD diffractometer using ω rotation with narrow frames. The computer program used in the data collection was SMART (Bruker, 2001) and for cell refinement and data reduction SAINT (Bruker, 2001).

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Carboxylato Bridged Cyclic SBUs as Robust Features in a Series of Cu(II) Coordination Polymers and Halogen···Halogen Interactions in Crystal Packing

Crystal Growth & Design ◽

10.1021/acs.cgd.1c01219 ◽

2022 ◽

Author(s):

Sanobar Naaz ◽

Bhaswati Debnath ◽

Sakhiul Islam ◽

Samim Khan ◽

Faruk Ahmed ◽

...

Keyword(s):

Coordination Polymers ◽

Crystal Packing

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Crystal structure of 2-(2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetonitrile

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989015017740 ◽

2015 ◽

Vol 71 (10) ◽

pp. o792-o793

Author(s):

K. Priya ◽

K. Saravanan ◽

S. Kabilan ◽

S. Selvanayagam

Keyword(s):

Crystal Structure ◽

Hydrogen Bonding ◽

Crystal Packing ◽

Van Der Waals ◽

Van Der Waals Forces ◽

Chair Conformation ◽

Equatorial Orientation ◽

Amino Group ◽

Phenyl Rings

In the title 3-azabicyclononane derivative, C22H22N2, both the fused piperidine and cyclohexane rings adopt a chair conformation. The phenyl rings attached to the central azabicylononane fragment in an equatorial orientation are inclined to each other at 23.7 (1)°. The amino group is not involved in any hydrogen bonding, so the crystal packing is stabilized only by van der Waals forces.

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Crystal structure of 2-hydroxy-2-phenylacetophenone oxime

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989020016163 ◽

2021 ◽

Vol 77 (1) ◽

pp. 66-69

Author(s):

Nurcan Akduran

Keyword(s):

Crystal Structure ◽

Hydrogen Bonding ◽

Hydrogen Bonds ◽

Phenyl Ring ◽

Crystal Packing ◽

Hirshfeld Surface ◽

Oxime Group ◽

Phenyl Rings ◽

Ring Interaction ◽

Van Der Waals Contacts

The title compound [systematic name: 2-(N-hydroxyimino)-1,2-diphenylethanol], C14H13NO2, consists of hydroxy phenylacetophenone and oxime units, in which the phenyl rings are oriented at a dihedral angle of 80.54 (7)°. In the crystal, intermolecular O—HOxm...NOxm, O—HHydr...OHydr, O—H′Hydr...OHydr and O—HOxm...OHydr hydrogen bonds link the molecules into infinite chains along the c-axis direction. π–π contacts between inversion-related of the phenyl ring adjacent to the oxime group have a centroid–centroid separation of 3.904 (3) Å and a weak C—H...π(ring) interaction is also observed. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (58.4%) and H...C/C...H (26.4%) contacts. Hydrogen bonding and van der Waals contacts are the dominant interactions in the crystal packing.

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Spectrally-resolved third-harmonic generation and the fundamental role of O–H⋯Cl hydrogen bonding in Oh, Td-cobalt(ii) tetraphenylmethane-based coordination polymers

Dalton Transactions ◽

10.1039/c7dt01518f ◽

2017 ◽

Vol 46 (29) ◽

pp. 9349-9357 ◽

Cited By ~ 9

Author(s):

J. K. Zaręba ◽

J. Janczak ◽

M. Samoć ◽

M. Nyk

Keyword(s):

Hydrogen Bonding ◽

Coordination Polymer ◽

Harmonic Generation ◽

Coordination Polymers ◽

Third Harmonic Generation ◽

Third Harmonic ◽

Spectrally Resolved

The structural, topological and spectrally-resolved THG properties of the Oh, Td-cobalt(ii) tetraphenylmethane-based coordination polymer have been characterized.

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Study on Novel Structure of Praseodymium Complex, C5H13O11Pr

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.834-836.515 ◽

2013 ◽

Vol 834-836 ◽

pp. 515-518

Author(s):

Hai Xing Liu ◽

Qing Liu ◽

Ting Ting Huang ◽

Yang Xu ◽

Lin Tong Wang ◽

...

Keyword(s):

Crystal Structure ◽

Hydrogen Bonding ◽

Single Crystal ◽

Hydrothermal Reaction ◽

Crystal Packing ◽

X Ray Diffraction ◽

X Ray ◽

Hydrogen Bonding Interactions ◽

Novel Structure ◽

Praseodymium Complex

A novel praseodymium complex C5H13O11Pr has been synthesized from hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Pr1 atom is nine coordinated by nine O atoms. The crystal packing is stabilized by O-H...O hydrogen bonding interactions.

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

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229621011189 ◽

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.

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