We present a computational study based on DFT simulations of the infrared spectra of several short alkyl chains carrying polar end groups. The work aims to provide guidelines for the detection of marker bands signalling the occurrence of specific intramolecular interactions between the polar head and CH2 groups at different distances. In particular, the CH stretching region is investigated and new features assigned to normal modes localized on the CH2 groups nearest to the electron-withdrawing atom are identified. The study has been extended also to the rationalization of the experimental IR features shown by a 1-Chloroeicosane (C20H41Cl) sample.

Intramolecular interactions in polymethylenic chains with polar end groups: The spectroscopic signature

MILANI, ALBERTO;CASTIGLIONI, CHIARA;BRAMBILLA, LUIGI;ZERBI, GIUSEPPE
2012-01-01

Abstract

We present a computational study based on DFT simulations of the infrared spectra of several short alkyl chains carrying polar end groups. The work aims to provide guidelines for the detection of marker bands signalling the occurrence of specific intramolecular interactions between the polar head and CH2 groups at different distances. In particular, the CH stretching region is investigated and new features assigned to normal modes localized on the CH2 groups nearest to the electron-withdrawing atom are identified. The study has been extended also to the rationalization of the experimental IR features shown by a 1-Chloroeicosane (C20H41Cl) sample.
2012
IR spectroscopy; DFT calculations; Atomic charges; Alkyl chains
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/632582
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