Association/Hydrogen Bonding of Acetone in Polar and Non-polar Solvents: NMR and NIR Spectroscopic Investigations with Chemometrics

Monakhova, Yulia B.; Pozharov, M. V.; Zakharova, T. V.; Khvorostova, Evgeniya K.; Markin, Aleksej V.; Lachenmeier, Dirk W.; Kuballa, Thomas; Mushtakova, S. P.

doi:10.1007/s10953-014-0249-1

Cited by 19 publications

(7 citation statements)

References 47 publications

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“…Similarly, the combination of NMR spectroscopy and ab initio calculations was previously utilized to gain a better understanding of concentration dependent changes in the structure of acetone, acetonitrile and methanol solutions. 43,44…”

Section: Discussionmentioning

confidence: 99%

Rapid ¹H NMR determination of hydrogen peroxide in cosmetic products and chemical reagents

Monakhova

Diehl²

2016

Anal. Methods

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Section: Discussionmentioning

confidence: 99%

Rapid ¹H NMR determination of hydrogen peroxide in cosmetic products and chemical reagents

Monakhova

Diehl²

2016

Anal. Methods

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“…Application of this method allowed an extraction of spectral information, which indicated significant changes of bovine serum albumin in secondary structure. The application of independent component analysis (ICA) was reported in spectroscopic analysis of hydrogen bonding in water-acetone mixtures for resolving the spectra to independent components and obtaining their concentration profiles (Monakhova et al, 2014 ). A Gaussian fitting method was applied to study glucose-induced variation of water under temperature perturbation (Cui et al, 2016 ).…”

Section: Chemometrics- the Importance Of Consistencymentioning

confidence: 99%

Essentials of Aquaphotomics and Its Chemometrics Approaches

et al. 2018

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Aquaphotomics is a novel scientific discipline involving the study of water and aqueous systems. Using light-water interaction, it aims to extract information about the structure of water, composed of many different water molecular conformations using their absorbance bands. In aquaphotomics analysis, specific water structures (presented as water absorbance patterns) are related to their resulting functions in the aqueous systems studied, thereby building an aquaphotome—a database of water absorbance bands and patterns correlating specific water structures to their specific functions. Light-water interaction spectroscopic methods produce complex multidimensional spectral data, which require data processing and analysis to extract hidden information about the structure of water presented by its absorbance bands. The process of extracting information from water spectra in aquaphotomics requires a field–specific approach. It starts with an appropriate experimental design and execution to ensure high-quality spectral signals, followed by a multitude of spectral analysis, preprocessing and chemometrics methods to remove unwanted influences and extract water absorbance spectral pattern related to the perturbation of interest through the identification of activated water absorbance bands found among the common, consistently repeating and highly influential variables in all analytical models. The objective of this paper is to introduce the field of aquaphotomics and describe aquaphotomics multivariate analysis methodology developed during the last decade. Through a worked-out example of analysis of potassium chloride solutions supported by similar approaches from the existing aquaphotomics literature, the provided instruction should give enough information about aquaphotomics analysis i.e. to design and perform the experiment and data analysis as well as to represent water absorbance spectral pattern using various forms of aquagrams—specifically designed aquaphotomics graphs. The explained methodology is derived from analysis of near infrared spectral data of aqueous systems and will offer a useful and new tool for extracting data from informationally rich water spectra in any region. It is the hope of the authors that with this new tool at the disposal of scientists and chemometricians, pharmaceutical and biomedical spectroscopy will substantially progress beyond its state-of-the-art applications.

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“…2,23 Despite the general importance of azeotropes relatively little is known about their microstructures. Acetone-chloroform mixtures have been studied, although not always at the azeotropic composition, by analysis of thermodynamic excess functions, 7,8,[10][11][12][13][14][15][16][17][18] NMR, [24][25][26][27] Raman, 28,29 FT-IR, 27,28,30 NIR, 31 terahertz time-domain 32 and inelastic neutron spectroscopy 29 as well as Monte Carlo simulations. 22 There is general consensus that hydrogen bonding interactions are likely to be present.…”

Section: Figurementioning

confidence: 99%

Microstructures of negative and positive azeotropes

Shephard

Callear

Imberti

et al. 2016

Phys. Chem. Chem. Phys.

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The full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-prot purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. Azeotropes famously impose fundamental restrictions on distillation processes, yet their special thermodynamic properties make them highly desirable for a diverse range of industrial and technological applications. Using neutron diffraction, we investigate the structures of two prototypical azeotropes, the negative acetone-chloroform and the positive benzenemethanol azeotrope. C-H···O hydrogen bonding is the dominating interaction in the negative azeotrope but C-Cl···O halogen bonding contributes as well. Hydrogen-bonded chains of methanol molecules, which are on average longer than in pure methanol, are the defining structural feature of the positive azeotrope illustrating the fundamentally different local mixing in the two kinds of azeotropes. The emerging trend for both azeotropes is that the more volatile components experience the more pronounced structural changes in their local environments as the azeotropes form. The mixing of the acetonechloroform azeotrope is essentially random above 20 Å where the running Kirkwood-Buff integrals of our structural model converge closely to the ones expected from thermodynamic data. The benzene-methanol azeotrope on the other hand displays extended methanol-rich regions and consequently, the running Kirkwood-Buff integrals oscillate up to at least 60 Å. Our study provides first insights into the microstructures of azeotropes and a direct link with their thermodynamic properties. Ultimately, this will provide a route for creating tailored molecular environments in azeotropes to improve and fine-tune their performances.

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Association/Hydrogen Bonding of Acetone in Polar and Non-polar Solvents: NMR and NIR Spectroscopic Investigations with Chemometrics

Cited by 19 publications

References 47 publications

Rapid ¹H NMR determination of hydrogen peroxide in cosmetic products and chemical reagents

Rapid ¹H NMR determination of hydrogen peroxide in cosmetic products and chemical reagents

Essentials of Aquaphotomics and Its Chemometrics Approaches

Microstructures of negative and positive azeotropes

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Association/Hydrogen Bonding of Acetone in Polar and Non-polar Solvents: NMR and NIR Spectroscopic Investigations with Chemometrics

Cited by 19 publications

References 47 publications

Rapid 1H NMR determination of hydrogen peroxide in cosmetic products and chemical reagents

Rapid 1H NMR determination of hydrogen peroxide in cosmetic products and chemical reagents

Essentials of Aquaphotomics and Its Chemometrics Approaches

Microstructures of negative and positive azeotropes

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Product

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Rapid ¹H NMR determination of hydrogen peroxide in cosmetic products and chemical reagents

Rapid ¹H NMR determination of hydrogen peroxide in cosmetic products and chemical reagents