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| Content Provider | Springer Nature Link |
|---|---|
| Author | BANERJEE, PUJARINI BHATTACHARYA, INDRANI CHAKRABORTY, TAPAS |
| Copyright Year | 2016 |
| Abstract | Mid infrared spectra of two O–H ⋯π hydrogen-bonded binary complexes of acetic acid (AA) and trifluoroacetic acid (F$_{3}$AA) with benzene (Bz) have been measured by isolating the complexes in an argon matrix at ∼8 K. In a matrix isolation condition, the O–H stretching fundamentals (ν $_{O−H}$) of the carboxylic acid groups of the two molecules are observed to have almost the same value. However, the spectral red-shifts of ν $_{O−H}$ bands of the two acids on complexation with Bz are largely different, 90 and 150 cm$^{−1}$ for AA and F$_{3}$AA, respectively. Thus, the O–H bond weakening of the two acids upon binding with Bz in a non-interacting environment follows the sequence of their ionic dissociation tendencies (p K $_{ a }$) in aqueous media. Furthermore, Δν $_{O−H}$ of the latter complex is the largest among the known π-hydrogen bonded binary complexes of prototypical O–H donors reported so far with respect to Bz as acceptor. It is also observed that the spectral shifts (Δν $_{O−H}$) of phenol-Bz and carboxylic acid-Bz complexes show similar dependence on the acidity factor (p K $_{a}$). Electronic structure theory has been used to suggest suitable geometries of the complexes that are consistent with the measured IR spectral changes. Calculation at MP2 /6-311 ++G (d, p) level predicts a T-shaped geometry for both AA-Bz and F$_{3}$AA-Bz complexes, and the corresponding binding energies are 3.0 and 4.5 kcal /mol, respectively. Natural Bond Orbital (NBO) analysis has been performed to correlate the observed spectral behavior of the complexes with the electronic structure parameters. Graphical Abstract The spectral red-shifts of the probe ν O-H bands of carboxylic acid-benzene π-hydrogen bonded complexes in an argon matrix were found to correlate with their respective aqueous phase acidities (pK a), and are explained in terms of local charge transfer effects. |
| Starting Page | 1549 |
| Ending Page | 1555 |
| Page Count | 7 |
| File Format | |
| ISSN | 09743626 |
| Journal | Journal of Chemical Sciences |
| Volume Number | 128 |
| Issue Number | 10 |
| e-ISSN | 09737103 |
| Language | English |
| Publisher | Springer India |
| Publisher Date | 2016-09-26 |
| Publisher Institution | Indian Academy of Sciences |
| Publisher Place | New Delhi |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Matrix isolation pi-hydrogen bonding infrared spectroscopy spectral shifts charge transfer. Chemistry/Food Science |
| Content Type | Text |
| Resource Type | Article |
| Subject | Chemistry |
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