Crystallographic and Theoretical Evidence of Anion–π and Hydrogen-Bonding Interactions in a Squaramide–Nitrate Salt
✍ Scribed by Carmen Rotger; Bartomeu Soberats; David Quiñonero; Antonio Frontera; Pablo Ballester; Jordi Benet-Buchholz; Pere M. Deyà; Antoni Costa
- Publisher
- John Wiley and Sons
- Year
- 2008
- Tongue
- English
- Weight
- 497 KB
- Volume
- 2008
- Category
- Article
- ISSN
- 1434-193X
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📜 SIMILAR VOLUMES
## Abstract Several complexes of tropylium (**1**) with anions are optimized at the RI‐MP2(full)/6‐31++G\*\* level of theory. This binding unit can interact very favorably with anions, and it combines the strength of the electrostatic interaction with the directionality of the anion–π interaction.
The presence of C-H...O hydrogen bonds in liquid 4-fluorobenzaldehyde has been studied by a combination of theoretical and spectroscopic methods. Ab initio calculations yielded bond energies and preferred bonding geometries, and the calculated spectroscopic properties have been compared with the exp