Proton location in (CH3)3N-H+-(CH3OH) : A theoretical and infrared spectroscopic study

Hydrogen-bonded ring closing and opening of protonated methanol clusters H+(CH3OH)n (n = 4–8) with the inert gas tagging

“…44,45 These previous studies suggest that protonated methanol clusters are a very suitable model system to examine temperature dependence of microscopic H-bonded network structures, though their experimental confirmation has not yet been systematically performed. 6 We observe size-selective IR spectra of the clusters in the OH stretching vibrational region with and without tags. 6 We observe size-selective IR spectra of the clusters in the OH stretching vibrational region with and without tags.…”

“…[1][2][3][4][5][6][7][8][9] Though the minimum energy structure tends to the focus in spectroscopic studies of clusters, the most preferred structure actually depends on the vibrational temperature of the cluster because higher energy structures can be dominant by the temperature-dependent entropy factor in the free energy. [1][2][3][4][5][6][7][8][9] Though the minimum energy structure tends to the focus in spectroscopic studies of clusters, the most preferred structure actually depends on the vibrational temperature of the cluster because higher energy structures can be dominant by the temperature-dependent entropy factor in the free energy.…”

“…This level of theory and basis set were chosen because of its computational efficiency and reasonable accuracy. 6,7 In the present study, we only utlize relative energies for temperature dependence calculations of isomer population. 1,37,[49][50][51] The importance of the dispersion correction in the evaluation of the absolute binding energy has been demonstrated for the protonated methanol clusters by Fifen and co-workers.…”

Intracluster proton transfer in protonated benzonitrile–(H2O)n≤6 nanoclusters: hydrated hydronium core for n ≥ 2

“…27 The latter example clearly emphasizes that, in addition to the relative PA values of A and W n , the (sometimes substantial) difference in the solvation energies in H + A-W n and A-H + W n has to be taken into account as well to determine the position of the excess proton. 28,29 In this work, we apply infrared photodissociation (IRPD) spectroscopy to microhydrated clusters of protonated benzonitrile, H + (BN-W n ), in the size range n = 1-6, and analyse these with the aid of dispersion-corrected density functional theory (DFT) calculations. This cluster system has been chosen for the following reasons.…”

An infrared spectroscopic and theoretical study on (CH3)3N–H+–(H2O)n, n = 1–22: highly polarized hydrogen bond networks of hydrated clusters

“…In the case of protonated binary-component clusters X-H + -(Y) n , the preferential location of the excess proton is not actually evident because not only the difference between the PAs of the two components (X and (Y) n ) but also the mutual solvation energy govern the preferential location of the excess proton. [17][18][19][20][22][23][24][25][26][27] Very recently, we have studied the preferential location of the excess proton in TMA-H + -(CH 3 OH) n by using the theoretical and experimental approaches and we have shown that though PA of (CH 3 OH) n at n Z 6 becomes larger than that of TMA, the preferential location of the excess proton is the TMA moiety regardless of the cluster size. 27 The PA of water (165 kcal mol À1 ) is lower than that of methanol (180 kcal mol À1 ).…”