Theoretical modeling of infrared spectra of salicylaldehyde and its deuterated derivatives*

Abstract

Theoretical simulation of the ν s stretching band is presented for salicyladehyde and its deuterated derivatives taking into account an adiabatic coupling between the high-frequency O-H(D) stretching and the low-frequency intramolecular O· · ·O stretching modes, linear and quadratic distortions of the potential energy for the low-frequency vibration in the excited state of the O-H(D) stretching vibration, and resonance interaction between the O-H and the C-H stretching vibrations in the aldehyde group. The experimental infrared and Raman spectra of the liquid salicylaldehyde have been recorded. The geometry and experimental frequencies are compared with the results of our HF/6-31++G * * , MP2/6-31++G * * , and Becke3LYP/6-31++G * * calculations.

Selective edge functionalization of graphene layers with oxygenated groups by means of Reimer–Tiemann and domino Reimer–Tiemann/Cannizzaro reactions

“…Other bands at 1438 cm -1 (R), 1390 cm -1 (S), 1290 cm -1 (T), 1158 cm -1 (U), and 1100 cm -1 (V) have a good correspondence with the absorptions of benzaldehyde and salicylaldheyde [68] molecules.…”

Theoretical Study of Multidimensional Proton Tunnelling in Benzoic Acid Dimer

“…The parameters used in subsequent calculations of the energy splittings have been calculated from the results of the B3LYP/6-311++G** data and are listed in Table 4. The parameter α describing coupling between the O-H stretching mode ν 73 and the mode ν 4 , ν 7 , ν 8 , ν 11 , ν 13 or ν 16 represent an analogue of linear distortion parameters b used for theoretical reproduction of the X-H infrared band shapes of tropolone [34], salicylaldehyde [35] or aspirin [36]. Both different spectroscopic facts thus have the same origin, the anharmonic coupling in the potential energy between the two X-H and X...Y vibrations.…”

Concentration dependent Raman and IR study on salicylaldehyde in binary mixtures

“…Interactions such as hydrogen bonding can occur as a result of the properties of the interacting groups or because of geometric factors such as the existence of intramolecular hydrogen bonding. 9 Previously IR spectra of SA in solid, liquid and gas phases were obtained by Paluszkiewicz et al 10 The results confirm that SA molecules form only intramolecular hydrogen bond. 6 When Raman and infrared (IR) spectra of the solute are investigated in different solvent systems, changes in spectral pattern can be observed.…”

“…1). 9 The position and width of the bands were determined by fitting the Raman bands to a Gaussian curve. Further, the higher wavenumber band has more intensity than the lower.…”

“…The geometry of the interacting groups can be more easily controlled for molecules with intramolecular interactions than for intermolecular hydrogen bonded system. 11,12 SA and its binary and ternary mixtures have been studied by Berzas Nevado et al 13 They applied a spectrophotometric method to resolve the binary and ternary mixtures of SA. Salicylaldehyde (SA) is an aldehyde compound with an aldehyde and a hydroxyl group.…”