MIR and NIR group spectra of n-alkanes and 1-chloroalkanes

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Michał Kwaśniewicz, Mirosław Antoni Czarnecki

Abstract

Numerous attempts were undertaken to resolve the absorption originating from different parts of alkanes. The separation of the contributions from the terminal and midchain methylene units was observed only in the spectra of solid alkanes at low temperatures. On the other hand, for liquid alkanes this effect was not reported as yet. In this study, ATR-IR, Raman and NIR spectra of eight n-alkanes and seven 1-chloroalkanes in the liquid phase were measured from 1000 to 12,000cm(-1). The spectra were analyzed by using two-dimensional (2D) correlation approach and chemometrics methods. It was shown that in 2D asynchronous contour plots, constructed from the spectra of n-alkanes and 1-chloroalkanes, the methylene band was resolved into two components. These two components were assigned to the terminal and midchain methylene groups. For the first time, the contributions from these two molecular fragments were resolved in the spectra of liquid n-alkanes and 1-chloroalkanes. MCR-ALS resolved these spectra into two components that were assigned to the ethyl and midchain methylene groups. These components represent the group spectra that can be used for assignment, spectral analysis and prediction of unknown spectra. The spectral predicti...Continue Reading

References

Jun 19, 2013·The Journal of Physical Chemistry. a·Jiří ŠebekR Benny Gerber

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Citations

Sep 16, 2015·Chemical Reviews·Mirosław Antoni CzarneckiYukihiro Ozaki
Nov 15, 2017·Applied Spectroscopy·Michał Kwaśniewicz, Mirosław A Czarnecki
Dec 2, 2020·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Swapnil Singh, Mirosław Antoni Czarnecki

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