Structure and vibrational spectroscopy of methanesulfonic acid

Zhong, Lisha; Parker, Stewart F.

doi:10.1098/rsos.181363

Cited by 34 publications

(29 citation statements)

References 38 publications

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“…In the last years, there has been an increasing number of reports assessing the structure and dynamics of molecular crystals based on the synergistic combination of inelastic neutron scattering (INS) spectra with periodic density functional (DFT) calculations (e.g., [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 ]). In INS, there are no selection rules and band intensities are proportional to the nuclei scattering cross-section and atomic displacements in the vibrational mode, both of which are large for hydrogen atoms.…”

Section: Introductionmentioning

confidence: 99%

New Insights on the Vibrational Dynamics of 2-Methoxy-, 4-Methoxy- and 4-Ethoxy-Benzaldehyde from INS Spectra and Periodic DFT Calculations

et al. 2021

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The dynamics of 2-methoxybenzaldehyde, 4-methoxybenzaldehyde, and 4-ethoxybenzaldehyde in the solid state are assessed through INS spectroscopy combined with periodic DFT calculations. In the absence of experimental data for 4-ethoxybenzaldehyde, a tentative crystal structure, based on its similarity with 4-methoxybenzaldehyde, is considered and evaluated. The excellent agreement between calculated and experimental spectra allows a confident assignment of the vibrational modes. Several spectral features in the INS spectra are unambiguously assigned and torsional potential barriers for the methyl groups are derived from experimental frequencies. The intramolecular nature of the potential energy barrier for methyl rotation about O–CH3 bonds compares with the one reported for torsion about saturated C–CH3 bonds. On the other hand, the intermolecular contribution to the potential energy barrier may represent 1/3 of the barrier height in these systems.

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Section: Introductionmentioning

confidence: 99%

New Insights on the Vibrational Dynamics of 2-Methoxy-, 4-Methoxy- and 4-Ethoxy-Benzaldehyde from INS Spectra and Periodic DFT Calculations

et al. 2021

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“…The use of periodic density functional calculations (periodic DFT) to address the vibrational spectra of molecular crystals is becoming increasingly popular [1][2][3][4][5][6][7][8][9][10][11][12]. In fact, the periodic DFT approach, although originally developed to deal with extended inorganic systems, was found to be highly efficient in predicting the vibrational spectra of molecular crystals [13].…”

Section: Introductionmentioning

confidence: 99%

Vibrational Dynamics of Crystalline 4-Phenylbenzaldehyde from INS Spectra and Periodic DFT Calculations

et al. 2020

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The present work emphasizes the value of periodic density functional theory (DFT) calculations in the assessment of the vibrational spectra of molecular crystals. Periodic calculations provide a nearly one-to-one match between the calculated and observed bands in the inelastic neutron scattering (INS) spectrum of crystalline 4-phenylbenzaldehyde, thus validating their assignment and correcting previous reports based on single molecule calculations. The calculations allow the unambiguous assignment of the phenyl torsional mode at ca. 118–128 cm−1, from which a phenyl torsional barrier of ca. 4000 cm−1 is derived, and the identification of the collective mode involving the antitranslational motion of CH···O bonded pairs, a hallmark vibrational mode of systems where C-H···O contacts are an important feature.

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“…) and was assigned to asymmetric vibration of SO 4 and symmetric SO 3 stretch [2,25,32] whereas the strong peak at 742 cm -1 in the CPTFA spectrum may be attributed to the presence of a C-F bond [33], which may also be overlapped by the vibration of CH 2 rock. Moreover, a significant change was revealed by the intensities and positions as well as the disappearance of the main characteristic peaks such as C=O, C-N, and N-H.…”

Section: Raman Analysismentioning

confidence: 99%

Synthesis and Characterization of Caprolactam- based Ionic Liquids as Green Solvents

Naiyl

Kengara

Kiriamiti

et al. 2021

AJACR

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Aims: To synthesize and characterize six caprolactam-based ionic liquids (CPILs) by combination of caprolactam with different organic and inorganic Brønsted acids that can be utilized for lipid extraction from microalgae. Study design: Experimental design include quantitative and qualitative. Place and duration of study: The study was done at Department of Chemistry & Biochemistry, School of Sciences and Aerospace Studies, Moi University (Kenya) between November 2020 and May 2021. Methodology: Six CPILs were prepared through a simple neutralization reaction between Caprolactam and Brønsted acids such as Hydrochloric acid (HCl), Methane sulphonic acid (CH3SO3H), Trifluoromethanesulphonic acid (CF3SO3H), Acetic acid (CH3CO2H), Trifluoroacetic acid (CF3CO2H), and Sulfuric acid (H2SO4). The first three acids were used in the synthesis of CPILs for the first time. The chemical structures of the synthesized CPILs were characterized by Fourier transform infrared and Raman spectroscopy. The densities and viscosities were measured at 20 oC using the weight (pycnometer) and capillary viscometer (Oswald) methods, respectively. Results: All the CPILs were insoluble in hexane and had high miscibility with water and methanol. Fourier transform infrared and Raman spectra of the CPILs were compared with that of free Caprolactam. The characteristic absorption bands of the synthesized compounds showed a big shift in position and/or intensity (compared to caprolactam), indicating the formation of the CPILs. The results showed that both the density and viscosity increased with the molecular weight of the anion - except in Caprolactamium hydrogen sulphate (CPSA)- which could be due to the strong interactions between the cation and anion resulting from the dimerization between hydrogen sulphate anions. Conclusion: The hydrophilic nature of the CPILs indicated by high miscibility with polar solvents (water and methanol) indicates that they are suitable for the dissolution of cellulose of microalgae cell wall and thus could result in high lipid extraction efficiency. Further studies should therefore utilize the synthesized CPILs in lipid extraction from microalgae.

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Structure and vibrational spectroscopy of methanesulfonic acid

Cited by 34 publications

References 38 publications

New Insights on the Vibrational Dynamics of 2-Methoxy-, 4-Methoxy- and 4-Ethoxy-Benzaldehyde from INS Spectra and Periodic DFT Calculations

New Insights on the Vibrational Dynamics of 2-Methoxy-, 4-Methoxy- and 4-Ethoxy-Benzaldehyde from INS Spectra and Periodic DFT Calculations

Vibrational Dynamics of Crystalline 4-Phenylbenzaldehyde from INS Spectra and Periodic DFT Calculations

Synthesis and Characterization of Caprolactam- based Ionic Liquids as Green Solvents

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