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Hydrogen Bonding in Fluorinated Amides: FTIR, Two Dimensional Correlation Spectroscopy and DFT Calculations
Author(s) -
Radice Stefano,
Milani Alberto,
Castiglioni Chiara
Publication year - 2011
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.201000116
Subject(s) - hydrogen bond , fourier transform infrared spectroscopy , amide , density functional theory , spectroscopy , chemistry , molecule , infrared spectroscopy , computational chemistry , materials science , thermodynamics , chemical engineering , organic chemistry , physics , quantum mechanics , engineering
Abstract Fluorinated macromers with amidic functional groups are used as additives in several high tech applications. We show here how aggregation phenomena related to hydrogen bonding are one of the key factor determining their chemical/physical and macroscopic properties. IR spectra are analyzed depending on different external parameters such as the concentration of amide groups and temperature. The experimental findings have been interpreted by means of DFT (Density Functional Theory) calculations on suitable molecular models. Moreover, 2D correlation spectroscopy has been applied to different sets of data, considering concentration and temperature as perturbing variables. The two dimensional correlation approaches confirmed the computational results and give an overall interpretation of the effects due to concentration and temperature.