Hydrogen bonding effects in perfluorinated polyamides: An investigation based on infrared spectroscopy and density functional theory calculations

Chemical modification of Hyflon® AD copolymer end groups by means of physical and chemical treatments. A joint spectroscopic and quantum chemical investigation

“…The resulting average values of frequency and IR intensity were calculated and reported in Table 1. For all DFT calculations the hybrid exchange-correlation functional B3LYP [21] and the 6-311++G(d,p) basis set were used: as seen in a previous paper [17], this combination gives a quite accurate description of the spectral pattern (i.e. frequency and IR intensities) of fluorinated molecules in different environments, in good agreement with the available experimental data.…”

“…It was indeed demonstrated in previous papers [15][16][17][18][19][20] that such a joint experimental/computational investigation allows to obtain an in-depth description of the structural and vibrational properties of perfluorinated polymers, unraveling both the intra-and intermolecular phenomena which are responsible for their physicochemical properties.…”

“…For each of them we carried out geometry optimization and IR spectra calculation runs. In the case of systems possessing a flexible backbone, the conformational space was explored as successfully done in the past [15][16][17][18][19] on similar systems, in order to take into account the contribution of all the relevant conformers. The resulting average values of frequency and IR intensity were calculated and reported in Table 1.…”

Intermolecular modulation of IR intensities in the solid state. The role of weak interactions in polyethylene crystal: A computational DFT study

“…Electronic mail: chiara.castiglioni@polimi.it provides very effective tools for the structural diagnosis, especially when the experimental data are analyzed in conjunction with quantum chemical modelling. [4][5][6][7][8][9] Also, the structure of crystalline phases can be investigated by means of IR spectroscopy (see, for instance, Refs. 4, 6, and 10-17, and bibliography herein).…”

Research on the adsorption property of supported ionic liquids for ferulic acid, caffeic acid and salicylic acid

“…According to the literature [19], hydrogen bonding could influence absorption peaks position and intensity, and usually made vibration frequency shift to lower wavenumber. That was for the rearrangement of the electronic distribution in the molecule by hydrogen bonding.…”