Journal
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
Volume 227, Issue 6-7, Pages 775-790Publisher
WALTER DE GRUYTER GMBH
DOI: 10.1524/zpch.2013.0400
Keywords
Hydrogen Bond; X-ray Diffraction; Non-Covalent Interactions; Acid-Base Complexes; Pyridine; Carboxylic Acid; Cooperative Interaction of Hydrogen Bonds
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Funding
- German Academic Exchange Service (DAAD) in the framework of German-Russian Interdisciplinary Science Center (G-RISC)
- Russian Foundation of Basic Research [11-03-00346, 12-03-33107]
- Foundation of the President of the Russian Federation [MK-6938.2012.3]
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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.
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