Vibrational spectroscopic and density functional theory studies of chloranil–imidazole interaction

Saini, G. S. S.; Kaur, Sarvpreet; Tripathi, Sunil Kumar; Dogra, Sukh Dev; Abbas, Jasim M.; Mahajan, Chakraverti

doi:10.1016/j.vibspec.2010.10.004

Cited by 17 publications

(2 citation statements)

References 28 publications

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“…It is seen in Figure S7 that the stretching vibration of O–H in water is centered at above 3100 cm –1 and characterized by a broad profile. , The main Raman band of O–H stretching vibration shows a different pressure-induced frequency shift, and it should not be responsible for the new vibration band. As reported, the stretching vibration bands of N–H in −NH 2 , imidazole complexes, and ionic forms of imidazole are in the range from 3100 to 3800 cm –1 , close to that of the band found here. Considering the interaction between water and ZIF-8, the possible origin is tentatively assigned to the imidazolate linker-related structures.…”

Section: Resultssupporting

confidence: 90%

Intrinsic and Extrinsic Responses of ZIF-8 under High Pressure: A Combined Raman and X-ray Diffraction Investigation

Chen

Dong

et al. 2019

J. Phys. Chem. C

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ZIF-8 is a prototypical porous material in the family of zeolitic imidazolate frameworks, and its structural stability is of great significance for a wide range of practical applications. Here, the intrinsic and extrinsic structural and mechanical responses of nanosized ZIF-8 perturbed by high external pressure have been comparatively investigated based on our in situ Raman measurements in different pressure environments, accompanied by synchrotron X-ray diffraction measurements and results from previous reports. An improvement of both the chemical and crystallographic stability of ZIF-8, rather than an intrinsic quick deterioration, can be observed when penetrating guest molecules get into the pores. Spectral evidence demonstrates that the CC section of the imidazolate ring is an optimal interaction site for the penetrating methanol, water, and nitrogen molecules. We further find that water molecules can cleave Zn−N bonds to bring linker-associated defects to ZIF-8. When compressed in the nonpenetrating silicone oil as a pressure transmitting medium (PTM) or when no PTM is used, irreversibility is observed, while samples show a highly reversible transformation both in the short-range and long-range regions upon decompression from a partially or entirely amorphous state in penetrating PTM. Furthermore, the released samples transform to a dense bulk state in the absence of penetrating PTM instead of preserving the original nanosized particles when penetrating pressure transmitting fluids is present. Moreover, the compressible behavior of ZIF-8 varies and is found to be strongly influenced by the size and polarity of molecules in the pores. The present results indicate that the stability, compressibility, and reversibility of ZIF-8 under pressure are closely related to the pressure environments and the characteristics of the guest molecules in the PTM. Thus, this study sheds light on the available mechanical modifications and selectable applications of ZIF-8 as gas absorbents for the future.

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Section: Resultssupporting

confidence: 90%

Intrinsic and Extrinsic Responses of ZIF-8 under High Pressure: A Combined Raman and X-ray Diffraction Investigation

Chen

Dong

et al. 2019

J. Phys. Chem. C

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“…Figure 3 shows ATR-FTIR spectra of IMHA, Frag, and an IMHA molecule recrystallized from ethanol-d 6 (IMHA-d). Assignments of the Im ring and amide spectral modes, based on the literature and our density functional theory (DFT) calculations, are given in Table 1 [ 4 , 6 , 7 , 8 , 11 , 25 , 26 , 27 , 28 , 29 ].…”

Section: Resultsmentioning

confidence: 99%

Electrochemical SEIRAS Analysis of Imidazole-Ring-Functionalized Self-Assembled Monolayers

et al. 2022

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An essential amino acid, histidine, has a vital role in the secondary structure and catalytic activity of proteins because of the diverse interactions its side chain imidazole (Im) ring can take part in. Among these interactions, hydrogen donating and accepting bonding are often found to operate at the charged interfaces. However, despite the great biological significance, hydrogen-bond interactions are difficult to investigate at electrochemical interfaces due to the lack of appropriate experimental methods. Here, we present a surface-enhanced infrared absorption spectroscopy (SEIRAS) and density functional theory (DFT) study addressing this issue. To probe the hydrogen-bond interactions of the Im at the electrified organic layer/water interface, we constructed Au-adsorbed self-assembled monolayers (SAMs) that are functionalized with the Im group. As the prerequisite for spectroelectrochemical investigations, we first analyzed the formation of the monolayer and the relationship between the chemical composition of SAM and its structure. Infrared absorption markers that are sensitive to hydrogen-bonding interactions were identified. We found that negative electrode polarization effectively reduced hydrogen-bonding strength at the Im ring at the organic layer–water interface. The possible mechanism governing such a decrease in hydrogen-bonding interaction strength is discussed.

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Designing and monitoring microstructural properties of oligosaccharide/co-solvent ternary complex particles to improve benznidazole dissolution

et al. 2017

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Vibrational spectroscopic and density functional theory studies of chloranil–imidazole interaction

Cited by 17 publications

References 28 publications

Intrinsic and Extrinsic Responses of ZIF-8 under High Pressure: A Combined Raman and X-ray Diffraction Investigation

Intrinsic and Extrinsic Responses of ZIF-8 under High Pressure: A Combined Raman and X-ray Diffraction Investigation

Electrochemical SEIRAS Analysis of Imidazole-Ring-Functionalized Self-Assembled Monolayers

Designing and monitoring microstructural properties of oligosaccharide/co-solvent ternary complex particles to improve benznidazole dissolution

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