Dataset Information

Gas-Phase Characterization of Adipic Acid, 6-Hydroxycaproic Acid, and Their Thermal Decomposition Products by Rotational Spectroscopy.

ABSTRACT: We report the spectroscopic investigation of two bifunctional aliphatic carboxylic acids, namely, adipic acid and 6-hydroxycaproic acid, in the gas phase by combining high-resolution rotational spectroscopy and supersonic expansions. Their pure rotational spectra were successfully identified and characterized. However, due to the low thermal stability of these two chemicals, the measured rotational spectra were significantly congested with transitions corresponding to their decomposition products upon heating. We observed cyclopentanone and adipic anhydride in the spectrum of adipic acid and ε-caprolactone and its monohydrate in the spectrum of 6-hydroxycaproic acid. On the basis of the distinct fingerprints of both carboxylic acids and a series of their decomposition products, the spectra were analyzed in a time-segmented manner. This provides valuable insights into the thermal decomposition mechanisms of these two samples over time, which highlights the robustness of microwave spectroscopy as a potent tool for analyzing complex chemical mixtures in a species-, isomer-, and conformer-selective way.

SUBMITTER: Sun W

PROVIDER: S-EPMC10823529 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature

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Gas-Phase Characterization of Adipic Acid, 6-Hydroxycaproic Acid, and Their Thermal Decomposition Products by Rotational Spectroscopy.

Sun Wenhao W Pinacho Pablo P Obenchain Daniel A DA Schnell Melanie M

The journal of physical chemistry letters 20240117 3

We report the spectroscopic investigation of two bifunctional aliphatic carboxylic acids, namely, adipic acid and 6-hydroxycaproic acid, in the gas phase by combining high-resolution rotational spectroscopy and supersonic expansions. Their pure rotational spectra were successfully identified and characterized. However, due to the low thermal stability of these two chemicals, the measured rotational spectra were significantly congested with transitions corresponding to their decomposition product ...[more]

PMID: 38232320

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Project description:Comprehending the nitrogen combustion chemistry during the thermal treatment of biomass demands acquiring a detailed mechanism for reaction pathways that dictate the degradation of amino acids. Serine (Ser) is an important α-amino acid that invariably exists in various categories of biomass, most notably algae. Based on density functional theory (DFT) coupled with kinetic modeling, this study presents a mechanistic overview of reactions that govern the fragmentation of the Ser compound in the gas phase as well as in the crystalline form. Thermokinetic parameters are computed for a large set of reactions and involved species. The initial decomposition of Ser is solely controlled by a dehydration channel that leads to the formation of a 2-aminoacrylic acid molecule. Decarboxylation and deamination routes are likely to be of negligible importance. The falloff window of the dehydration channel extends until the atmospheric pressure. Bimolecular reactions between two Ser compounds simulate the widely discussed cross-linking reactions that prevail in the condensed medium. It is demonstrated that the formation of the key experimentally observed products (NH3, CO2, and CO) may originate from direct bond fissions in the melted phase of Ser prior to evaporation. A constructed kinetic model (with 24 reactions) accounts for the primary steps in the degradation of the Ser molecule in the gas phase. These steps include dehydration, decarboxylation, deamination, and others. The kinetic model presents an onset decomposition temperature of 700 K with the complete conversion attained at ∼1090 K. Likewise, the model portrays the temperature-dependent increasing yields of CO2 and NH3. The results presented in this work offer a detailed analysis of the intricate chemical processes involved in nitrogen transformations, specifically in relation to amino acids. Amino acids play a crucial role as the primary nitrogen carriers in biomass, such as microalgae and protein-rich biomass.

Dataset Information

Gas-Phase Characterization of Adipic Acid, 6-Hydroxycaproic Acid, and Their Thermal Decomposition Products by Rotational Spectroscopy.

Publications

Gas-Phase Characterization of Adipic Acid, 6-Hydroxycaproic Acid, and Their Thermal Decomposition Products by Rotational Spectroscopy.

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