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

Kwaśniewicz, Michał; Czarnecki, Mirosław A.

doi:10.1016/j.saa.2015.01.134

Cited by 9 publications

(4 citation statements)

References 26 publications

(33 reference statements)

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“…This way all the spectral features in NIR range can be explained and reliably assigned. Recently, similar studies were performed on MIR and NIR spectra of n -alkanes and 1-chloroalkanes . Using MCR-ALS approach the authors obtained the group spectra for the C–H stretching vibrations of n -alkanes and 1-chloroalkanes from the fundamental to the fourth overtones.…”

Section: Applications Of Nir Spectroscopymentioning

confidence: 99%

“…Recently, similar studies were performed on MIR and NIR spectra of nalkanes and 1-chloroalkanes. 200 Using MCR-ALS approach the authors obtained the group spectra for the C−H stretching vibrations of n-alkanes and 1-chloroalkanes from the fundamental to the fourth overtones. An application of 2D correlation analysis and chemometrics methods made it possible to separate the contributions from the terminal and midchain CH 2 .…”

Section: Spectra−structure Correlations In the Nir Regionmentioning

confidence: 99%

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Advances in Molecular Structure and Interaction Studies Using Near-Infrared Spectroscopy

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Section: Applications Of Nir Spectroscopymentioning

confidence: 99%

Section: Spectra−structure Correlations In the Nir Regionmentioning

confidence: 99%

Advances in Molecular Structure and Interaction Studies Using Near-Infrared Spectroscopy

et al. 2015

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“…The same effect was observed in the asynchronous spectra of liquid n-alkanes and 1-chloroalkanes. 27 These two component bands were assigned to the terminal and midchain methylene units. In the case of alcohols, one can expect that the methylene group next to OH is significantly different from the remaining methylene groups.…”

Section: Resultsmentioning

confidence: 99%

“…Recently, we obtained the group spectra of n-alkanes and 1-chloroalkanes in MIR and NIR regions by using multivariate curve resolution-alternate least squares (MCR-ALS) method. 27 In addition, we separated the terminal and midchain methylene units in MIR and NIR asynchronous 2D correlation spectra of liquid n-alkanes and 1-chloroalkanes.…”

Section: Introductionmentioning

confidence: 99%

The Effect of Chain Length on Mid-Infrared and Near-Infrared Spectra of Aliphatic 1-Alcohols

Kwaśniewicz

Czarnecki

2017

Appl Spectrosc

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Effect of the chain length on mid-infrared (MIR) and near-infrared (NIR) spectra of aliphatic 1-alcohols from methanol to 1-decanol was examined in detail. Of particular interest were the spectra-structure correlations in the NIR region and the correlation between MIR and NIR spectra of 1-alcohols. An application of two-dimensional correlation analysis (2D-COS) and chemometric methods provided comprehensive information on spectral changes in the data set. Principal component analysis (PCA) and cluster analysis evidenced that the spectra of methanol, ethanol, and 1-propanol are noticeably different from the spectra of higher 1-alcohols. The similarity between the spectra increases with an increase in the chain length. Hence, the most similar are the spectra of 1-nonanol and 1-decanol. Two-dimensional hetero-correlation analysis is very helpful for identification of the origin of bands and may guide selection of the best spectral ranges for the chemometric analysis. As shown, normalization of the spectra pronounces the intensity changes in various spectral regions and provides information not accessible from the raw data. The spectra of alcohols cannot be represented as a sum of the CH, CH, and OH group spectra since the OH group is involved in the hydrogen bonding. As a result, the spectral changes of this group are nonlinear and its spectral profile cannot be properly resolved. Finally, this work provides a lot of evidence that the degree of self-association of 1-alcohols decreases with the increase in chain length because of the growing meaning of the hydrophobic interactions. For butyl alcohol and higher 1-alcohols the hydrophobic interactions are more important than the OH OH interactions. Therefore, methanol, ethanol, and 1-propanol have unlimited miscibility with water, whereas 1-butanol and higher 1-alcohols have limited miscibility with water.

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Two-Dimensional Correlation Spectroscopy

Czarnecki

Morita

2020

Near-Infrared Spectroscopy

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

Cited by 9 publications

References 26 publications

Advances in Molecular Structure and Interaction Studies Using Near-Infrared Spectroscopy

Advances in Molecular Structure and Interaction Studies Using Near-Infrared Spectroscopy

The Effect of Chain Length on Mid-Infrared and Near-Infrared Spectra of Aliphatic 1-Alcohols

Two-Dimensional Correlation Spectroscopy

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