Vibrational analysis of phenol/(methanol)1

Abstract

Abstract. Ab initio calculations at the Hartree-Fock 4-31G* level were performed in order to calculate binding energies and vibrational frequencies of the phenol/ CH3OH-cluster and two deuterated isotopomers (d-phenol/CH3OD, d-phenol-CD3OD ). The minimum energy structure is trans-linear, as for the phenol/H20-cluster. The calculated frequencies of phenol and methanol as well as the intramolecular frequencies of the phenol/ CH3OH-cluster are assigned to experimental values. The calculated intermolecular frequencies of the phenol/ CH3OH-cluster are compared with the available experimental frequencies of the So (and S0-state of the phenol/ methanol-cluster and the similar p-cresol/methanol-cluster. Assignments are suggested for the a and pl-mode. In order to clarify the assignment of the low frequency vibration at 22 cm -1 anharmonic corrections for the/?2-mode of the phenol/CH3OH-cluster are calculated. These calculations show only slight anharmonicity compared with the/?2-mode calculations carried out for the phenol/ H20-cluster.

Density Functional Study on Phenol Derivative−Ammonia Complexes in the Gas Phase

“…25,44 Nevertheless, the lack of experimental values for F 1 and τ bands, due to their low intensities, hinders corroboration of that fact.…”

“…1,3,[21][22][23][24][25] The interest in phenol derivatives hydrogen bonding has several motivations. As phenol is the simplest aryl alcohol, its hydrogen-bonding interactions can serve as a prototype for the interaction of larger, biological species (e.g., tyrosine residues in proteins).…”

Intermolecular bonding and vibrations of phenol⋅oxirane

“…4,[18][19][20][21][22][23][24] On the other hand, density functional calculations are becoming popular because of the potential they offer to obtain the correlation energy with lower computational effort. [30][31][32][33][34] Several applications to hydrogenbonded complexes have already been made, and the results indicate that large basis sets including diffuse functions are necessary to obtain reliable results.…”

“…[15][16][17] This has in some cases been complemented by ab initio theoretical investigations. 4,[6][7][8][18][19][20][21][22][23][24] Hydrogen bonded complexes of phenol have been studied in molecular beams using a number of different spectroscopic techniques, which address either or both the S 0 electronic ground-state and the S 1 excited state. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18]25,26 One of the simplest molecules that acts exclusively as a hydrogen bond acceptor is the C 2v symmetric cyclic ether oxirane ͑ethylene oxide͒.…”

“…One goal here was to compare two different methods for two different basis sets with respect to their predictions of symmetry, equilibrium structures, and inter-as well as intramolecular normal-mode vibrational frequencies. Further comparisons can be made to the extensive experimental work and ab initio calculations on phenol•H 2 O and phenol•D 2 O, 4,[6][7][8][18][19][20][21] …”