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Experimental and Theoretical Charge Density Studies of 8-Hydroxyquinoline Cocrystallized with Salicylic Acid

Nguyen, Thanh Ha, Groundwater, Paul W., Platts, James Alexis and Hibbs, David E. 2012. Experimental and Theoretical Charge Density Studies of 8-Hydroxyquinoline Cocrystallized with Salicylic Acid. The Journal of Physical Chemistry A 116 (13) , pp. 3420-3427. 10.1021/jp2108076

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Abstract

The experimental electron density distribution (EDD) in 8-hydroxyquinoline cocrystallized with salicylic acid, 1, has been determined from a multipole refinement of high-resolution X-ray diffraction data collected at 100 K. The experimental EDD is compared with theoretical densities resulting from high-level ab initio and BHandH calculations using Atoms in Molecules theory. 1 crystallizes in the triclinic crystal system, and the asymmetric unit consists of a neutral salicylic acid molecule, a salicylate anion, and an 8-hydroxyquinolinium cation exhibiting a number of inter- and intramolecular hydrogen bonds and π–π interactions. Topological analysis reveals that π–π interactions are of the “closed-shell” type, characterized by rather low and flat charge density. In general, the agreement of the topological values (ρbcp and 2ρbcp) between experiment and theory is good, with mean differences of 0.010 e Å–3 and 0.036 e Å–5, respectively. The energetics of the π–π interactions have been estimated, and excellent agreement is observed between the relative energy and the strength of π-stacking derived from the Espinosa approach, with an average difference of only 4.4 kJ mol–1.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: American Chemical Society
ISSN: 1089-5639
Last Modified: 04 Jun 2017 03:50
URI: http://orca.cf.ac.uk/id/eprint/27792

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