Dataset Information

Hydrogen Bonding Interactions of m-Chlorotoluene with 1-Alkanol Analyzed by Thermodynamic, Fourier Transform Infrared Spectroscopy, Density Functional Theory, and Natural Bond Orbital.

ABSTRACT: Fourier transform infrared spectroscopy (FT-IR) has been employed to obtain information about the nature of interactions in the liquid solutions of pure solvents and their mixtures of m-chlorotoluene (MCT) with 1-alkanol systems at different mole fractions. Furthermore, densities (?) and speeds of sound (u) of binary mixtures of MCT with a set of five 1-alkanols, namely, 1-propanol, 1-butanol, 1-pentanol, 1-hexanol, and 1-heptanol, were measured as a function of composition at 298.15 K. From the experimental quantities, the excess volumes (V ^E), isentropic compressibility (k _s), and excess isentropic compressibility (k _s ^E) were calculated for the binary mixtures over the entire composition range and under the atmospheric pressure. These excess properties (V ^E) and (k _s ^E) were correlated with the Redlich-Kister polynomial equation. Additionally, theoretical density functional theory calculations and natural bond orbital analyses were carried out to further discern the nature and strength of interactions between MCT and 1-alkanols. Moreover, the recorded FT-IR spectra-derived excess properties and quantum chemically derived data revealed the presence of interactions between component molecules in binary liquid solutions.

SUBMITTER: Karlapudi S

PROVIDER: S-EPMC6641275 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature

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Hydrogen Bonding Interactions of m-Chlorotoluene with 1-Alkanol Analyzed by Thermodynamic, Fourier Transform Infrared Spectroscopy, Density Functional Theory, and Natural Bond Orbital.

Karlapudi Sreenivasulu S Prasad Cheera C Olasunkanmi Lukman O LO Singh Sangeeta S Bahadur Indra I Siva Kumar Kasibhatta K Ebenso Eno E EE

ACS omega 20180430 4

Fourier transform infrared spectroscopy (FT-IR) has been employed to obtain information about the nature of interactions in the liquid solutions of pure solvents and their mixtures of m-chlorotoluene (MCT) with 1-alkanol systems at different mole fractions. Furthermore, densities (ρ) and speeds of sound (u) of binary mixtures of MCT with a set of five 1-alkanols, namely, 1-propanol, 1-butanol, 1-pentanol, 1-hexanol, and 1-heptanol, were measured as a function of composition at 298. ...[more]

PMID: 31458689

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Project description:Fourier transform infrared (FTIR) spectroscopy, a technology traditionally used in chemistry to determine the molecular composition of a wide range of sample types, has gained growing interest in microbial typing. It is based on the different vibrational modes of the covalent bonds between atoms of a given sample, as bacterial cells, induced by the absorption of infrared radiation. This technique has been largely used for the study of pathogenic species, especially in the clinical field, and has been proposed also for the typing at different subspecies levels. The high throughput, speed, low cost, and simplicity make FTIR spectroscopy an attractive technique also for industrial applications, in particular, for probiotics. The aim of this study was to compare FTIR spectroscopy with established genotyping methods, pulsed-field gel electrophoresis (PFGE), whole-genome sequencing (WGS), and multilocus sequence typing (MLST), in order to highlight the FTIR spectroscopy potential discriminatory power at strain level. Our study focused on bifidobacteria, an important group of intestinal commensals generally recognized as probiotics. For their properties in promoting and maintaining health, bifidobacteria are largely marketed by the pharmaceutical, food, and dairy industries. Strains belonging to Bifidobacterium longum subsp. longum and Bifidobacterium animalis subsp. lactis were taken into consideration together with some additional type strains. For B. longum subsp. longum, it was possible to discriminate the strains with all the methods used. Although two isolates were shown to be strictly phylogenetically related, constituting a unique cluster, based on PFGE, WGS, and MLST, no clustering was observed with FTIR. For B. animalis subsp. lactis group, PFGE, WGS, and MLST were non-discriminatory, and only one strain was easily distinguished. On the other hand, FTIR discriminated all the isolates one by one, and no clustering was observed. According to these results, FTIR analysis is not only equivalent to PFGE, WGS, and MLST, but also for some strains, in particular, for B. animalis subsp. lactis group, more informative, being able to differentiate strains not discernible with the other two methods based on phenotypic variations likely deriving from certain genetic changes. Fourier transform infrared spectroscopy has highlighted the possibility of using the cell surface as a kind of barcode making tracing strains possible, representing an important aspect in probiotic applications. Furthermore, this work constitutes the first investigation on bifidobacterial strain typing using FTIR spectroscopy.

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Dataset Information

Hydrogen Bonding Interactions of m-Chlorotoluene with 1-Alkanol Analyzed by Thermodynamic, Fourier Transform Infrared Spectroscopy, Density Functional Theory, and Natural Bond Orbital.

Publications

Hydrogen Bonding Interactions of <i>m-</i>Chlorotoluene with 1-Alkanol Analyzed by Thermodynamic, Fourier Transform Infrared Spectroscopy, Density Functional Theory, and Natural Bond Orbital.

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