Impact of donor acidity and acceptor anharmonicity on v spectral shifts in O-H···O=C H-bonded ketone-alcohol complexes: An IR spectroscopic investigation

Oram, Binod Kumar; Monu,; Bandyopadhyay, Biman

doi:10.1016/j.saa.2020.118070

Cited by 8 publications

(4 citation statements)

References 62 publications

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“…The experimental and theoretical The calculated frequencies were compared with the observed values and the results found are grouped in Table 2. The experimental C=O stretch band at 1716 cm-1 for the ketone and 1448 cm-1 for ester are in accordance with results from previous report [41][42], and it were found to be in good agreement with the computed values at 1693 cm-1 and 1434 cm-1 ,respectively.N-H stretching absorption band, as can be seen in the Table 2, this band is stated 3423 and 3564 cm-1 experimentally and theoretically, respectively.…”

Section: Ir Spectral Analysissupporting

confidence: 91%

New enaminone sesquiterpenic: TiCl4-catalyzed synthesis, spectral characterization, crystal structure, Hirshfeld surface analysis, DFT studies and cytotoxic activity

Bimoussa¹,

Oubella²,

Hachim

et al. 2021

Journal of Molecular Structure

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Section: Ir Spectral Analysissupporting

confidence: 91%

New enaminone sesquiterpenic: TiCl4-catalyzed synthesis, spectral characterization, crystal structure, Hirshfeld surface analysis, DFT studies and cytotoxic activity

Bimoussa¹,

Oubella²,

Hachim

et al. 2021

Journal of Molecular Structure

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“…As a result, the NC–OH vibration is enhanced, while the H-bonding interaction would induce a ν(CO) redshift of 6–8 cm –1 as the result of the delocalization of the π-electrons (Figure b,c) . By contrast, the stronger Lewis acid interaction could cause a more intensive decrease of the π-electron density for the amide group, resulting in a wider redshift of ν(CO) for CAP. Therefore, the surface acidity and the corresponding surface acid interactions of iron minerals could be deduced from the experimental IR spectra.…”

Section: Resultsmentioning

confidence: 99%

Iron Minerals Mediated Interfacial Hydrolysis of Chloramphenicol Antibiotic under Limited Moisture Conditions

Huang

Zhang

et al. 2021

Environ. Sci. Technol.

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Iron minerals are important soil components; however, little information is available for the transformation of antibiotics on iron mineral surfaces, especially under limited moisture conditions. In this study, we investigated the catalytic performance of four iron minerals (maghemite, hematite, goethite, and siderite) for the hydrolysis of chloramphenicol (CAP) antibiotic at different moisture conditions. All the iron oxides could efficiently catalyze CAP hydrolysis with the half-lives <6 days when the surface water content was limited, which was controlled by the atmospheric relative humidity of 33–76%. Different minerals exhibited distinctive catalytic processes, depending on the surface properties. H-bonding or Lewis acid catalysis was proposed for surface hydrolytic reaction on iron oxides, which however was almost completely inhibited when the surface water content was >10 wt % due to the competition of water molecules for surface reactive sites. For siderite, the CAP hydrolysis was resistant to excessive surface water. A bidentate H-bonding interaction mechanism would account for CAP hydrolysis on siderite. The results of this study highlight the importance of surface moisture on the catalytic performance of iron minerals. The current study also reveals a potential degradation pathway for antibiotics in natural soil, which has been neglected before.

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“…All of the IR spectra reported here were acquired using a Bruker Tensor II FTIR spectrophotometer, employing a 1 cm –1 spectral resolution, and were generated by summing over 500 scans. Further details regarding the spectrophotometer can be found in our previous scientific literature. , …”

Section: Methodsmentioning

confidence: 99%

Revisiting the IR Spectra of H₂S in an Argon Matrix: Identification of (H₂S)_n (n ≤ 4) Clusters via the Spectral Assignment of ν_S–H Transitions

Monu,

Oram,

Bandyopadhyay

2024

J. Phys. Chem. A

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Small-molecular clusters of H 2 S up to tetramer have been experimentally identified in a cold and solid argon matrix by the spectral assignment of ν S−H fundamental transitions for different H 2 S:argon mixing ratios. Normal-mode frequency calculations at the MP2-CP/aug-cc-pV(Q + d)Z level have been used to support the spectral assignments. In addition, modulations in relative populations of different clusters due to the annealing of the deposited matrix and the preheating of the H 2 S−argon gas mixture before deposition reinforced the spectral assignments. Variations in mixing ratio, annealing of the matrix, and preheating of the gas mixture have also been used, in a combined manner, to unambiguously identify the ν 1 and ν 3 bands of the H 2 S monomer, which has been a matter of dispute for a long period. The two bands have been identified at 2634.4 and 2648.0 cm −1 , respectively, while three bands at 2581.5, 2568.4, and 2547.6 cm −1 have been assigned to H-bonded dimers, cyclic trimers, and cyclic tetramers, respectively. Multiple bands within 2550−2580 cm −1 have been assigned to caged tetramers. The cooperative strengthening of S− H•••S H bonds in cyclic H 2 S clusters was evident from the linear increment in ν S−H spectral shifts with cluster size.

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Impact of donor acidity and acceptor anharmonicity on v spectral shifts in O-H···O=C H-bonded ketone-alcohol complexes: An IR spectroscopic investigation

Cited by 8 publications

References 62 publications

New enaminone sesquiterpenic: TiCl4-catalyzed synthesis, spectral characterization, crystal structure, Hirshfeld surface analysis, DFT studies and cytotoxic activity

New enaminone sesquiterpenic: TiCl4-catalyzed synthesis, spectral characterization, crystal structure, Hirshfeld surface analysis, DFT studies and cytotoxic activity

Iron Minerals Mediated Interfacial Hydrolysis of Chloramphenicol Antibiotic under Limited Moisture Conditions

Revisiting the IR Spectra of H₂S in an Argon Matrix: Identification of (H₂S)_n (n ≤ 4) Clusters via the Spectral Assignment of ν_S–H Transitions

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Impact of donor acidity and acceptor anharmonicity on v spectral shifts in O-H···O=C H-bonded ketone-alcohol complexes: An IR spectroscopic investigation

Cited by 8 publications

References 62 publications

New enaminone sesquiterpenic: TiCl4-catalyzed synthesis, spectral characterization, crystal structure, Hirshfeld surface analysis, DFT studies and cytotoxic activity

New enaminone sesquiterpenic: TiCl4-catalyzed synthesis, spectral characterization, crystal structure, Hirshfeld surface analysis, DFT studies and cytotoxic activity

Iron Minerals Mediated Interfacial Hydrolysis of Chloramphenicol Antibiotic under Limited Moisture Conditions

Revisiting the IR Spectra of H2S in an Argon Matrix: Identification of (H2S)n (n ≤ 4) Clusters via the Spectral Assignment of νS–H Transitions

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Revisiting the IR Spectra of H₂S in an Argon Matrix: Identification of (H₂S)_n (n ≤ 4) Clusters via the Spectral Assignment of ν_S–H Transitions