Nguyen, Thanh Ha, Groundwater, Paul W., Platts, James Alexis  ORCID: https://orcid.org/0000-0002-1008-6595 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
|
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: | 20 Oct 2022 08:16 |
| URI: | https://orca.cardiff.ac.uk/id/eprint/27792 |
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