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Energy Analysis of Competing Non-Covalent Interaction in 1:1 and 1:2 Adducts of Collidine with Benzoic Acids by Means of X-Ray Diffraction
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Alexandra O. Borissova
Published/Copyright:
June 3, 2013
Abstract
The hydrogen bond pattern and the types of non-covalent interactions in the crystals of the 1:1 and 1:2 adducts of 2,4,6-trimethylpyridine and benzoic acids are studied using high-resolution X-ray diffraction. The geometries of the hydrogen bonds are estimated using a combined XRD/DFT approach that provides the geometrical parameters within the margin of error of neutron diffraction studies. The energies of the non-covalent interactions are estimated on the base of the experimental electron density distribution function. It is shown that the structures of the adducts are governed by the NOH and OHO hydrogen bonds. In turn, C-H...O contacts and stacking interactions define the packing of the adducts in the crystal. On the other hand, it is important to note that the latter interactions affect the competition of the former hydrogen bonds in some 1:2 adducts.
Keywords: Hydrogen Bond; X-ray Diffraction; Non-Covalent Interactions; Acid-Base Complexes; Pyridine
Published Online: 2013-6-3
Published in Print: 2013-6-1
© by Oldenbourg Wissenschaftsverlag, München, Germany
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Articles in the same Issue
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- Biography of Prof. Dr. Hans-Heinrich Limbach
- Alumni and long term guests of the Limbach group
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- The Structure of Supercooled Water and the Mechanism of Homogeneous Nucleation of Ice Ih
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- Double Hydrogen Transfer in Low Symmetry Porphycenes
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Keywords for this article
Hydrogen Bond;
X-ray Diffraction;
Non-Covalent Interactions;
Acid-Base Complexes;
Pyridine
Articles in the same Issue
- Editorial
- Biography of Prof. Dr. Hans-Heinrich Limbach
- Alumni and long term guests of the Limbach group
- NMR and FT-IR Studies on the Association of Derivatives of Thymidine, Adenosine, and 6-N-Methyl-Adenosine in Aprotic Solvents
- Competition between Hydrogen Bonds and Lewis Acid-Base Interactions in the Equilibria between Bis(pentafluorophenyl)borinic Acid and Pyridine: Insights from NMR, Diffractometric and Computational Studies
- Energy Analysis of Competing Non-Covalent Interaction in 1:1 and 1:2 Adducts of Collidine with Benzoic Acids by Means of X-Ray Diffraction
- A TT Dinucleotide with a Nonionic Silyl Backbone: Impact on Conformation and H-Bond Mediated Base Pairing as Studied by Low-Temperature NMR
- Oxygen and Hydrogen Isotopic Preference in Hydration Spheres of Chloride and Sulfate Ions
- Ab Initio Study of Cooperative Effects in Complexes X:HBO:Z, with X, Z=LiH, HNC, HF, HCN, HCl, ClF, and HBO: Structures, Binding Energies, and Spin-Spin Coupling Constants across Intermolecular Bonds
- The Structure and Dynamic Properties of 1H-Pyrazole-4-Carboxylic Acids in the Solid State
- Acridine – a Promising Fluorescence Probe of Non-Covalent Molecular Interactions
- First Example of Hydrogen Bonding to Platinum Hydride
- Interaction of Hydrogen with a Cobalt(0001) Surface
- Immobilization and Characterization of RuCl2(PPh3)3 Mesoporous Silica SBA-3
- Secondary Isotope Effects on 13C and 15N Chemical Shifts of Schiff Bases Revisited
- Analysis of Nutation Patterns in Fourier-Transform NMR of Non-Thermally Polarized Multispin Systems
- The Structure of Supercooled Water and the Mechanism of Homogeneous Nucleation of Ice Ih
- Probing Small Protonated Water Clusters in Acetonitrile Solutions by 1H NMR
- Double Hydrogen Transfer in Low Symmetry Porphycenes
- Nuclear Spin Selective Torsional States: Implications of Molecular Symmetry
