The structure of protonated acetone and its dimer: infrared photodissociation spectroscopy from 800 to 4000 cm⁻¹

Abstract

The infrared spectra of protonated acetone and the proton bound acetone dimer are obtained revealing vibrational resonances associated with the shared proton motions, which are in agreement with the predictions from ab initio, MP2, harmonic frequency calculations.

Infrared spectroscopy of the acetyl cation and its protonated ketene isomer

“…This structure has the argon binding on the OH group, which should cause a significant shift in the O-H stretch. 35,37,[44][45][46] Consistent with this, theory without the Ar predicts the O-H stretch at 3379 cm −1 , corresponding to a 326 cm −1 red shift. This behavior is, therefore, consistent with assignment of the 3045 cm −1 band to the O-H stretch of protonated ketene.…”

“…[28][29][30][31][32][33][34][35][36][37][38][39] Other studies have examined small organic ions containing oxygen, such as HCO + , protonated methanol, protonated ethanol, and protonated formaldehyde. [40][41][42][43][44][45][46] Throughout this work, infrared spectroscopy has been complemented by computational chemistry to investigate stable ion structures and the possible occurrence of isomers.…”

Origin of the diffuse vibrational signature of a cyclic intramolecular proton bond: Anharmonic analysis of protonated 1,8-disubstituted naphthalene ions

“…More important than the specific decomposition of the atomic displacements to the various modes, however, is the observation that, although the stretching motion of the bridging proton has often been identified in spectra (e.g., as ν || sp ), the perpendicular motion in the systems studied here is not readily encoded in two transitions assigned to in-and out-of-plane motions. 34 In Sec. III of the supplementary material, 28 we plot the fractional contribution of the shared proton displacement to each of the normal modes as a more quantitative index of the distribution of NH bending.…”

Structure, bonding and reactions within protonated acetone–methanol cluster ions

“…Reactions and properties of acetone have been investigated extensively and are always of great interest due to its role as a common solvent in biological and chemical applications [1][2][3][4][5][6][7][8][9][10]. In particular, reactions of acetone with polar molecules have attracted considerable attention since they provide an alternative route to understand the most fundamental reaction mechanisms such as hydration, ketal formation and imine formation [11][12][13].…”