Terahertz spectral vibrational properties and weak interactions analysis of caffeic acid and ferulic acid

Chen, Tao; Huang, Yueting; Tang, Zongqing; Liang, Dihan; Yin, Xiaoli

doi:10.1016/j.molstruc.2022.133960

Cited by 4 publications

(2 citation statements)

References 20 publications

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“…In this context, several experimental investigations have been devoted to studying this archetypal hydroxycinnamic acid using IR, NMR, UV, terahertz, and X-ray diffraction techniques. [26][27][28] Surprisingly, the prior experimental scenario delineated a somewhat simple conformational panorama of only one conguration. 26 Note that these studies are limited to condensed phases, where intermolecular interactions with the surrounding media might alter or even restrict conformational behavior.…”

Section: Introductionmentioning

confidence: 99%

The eight structures of caffeic acid: a jet-cooled laser ablated rotational study

et al. 2023

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Section: Introductionmentioning

confidence: 99%

The eight structures of caffeic acid: a jet-cooled laser ablated rotational study

et al. 2023

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“…In particular, because of its extreme sensitivity to minor changes in condensed phase structures, THz vibrational spectroscopy is an ideal tool for determining the configuration of water molecules in the pore of MIL-53(Al)- np . Indeed, low-frequency vibrational spectroscopy covering the terahertz range (0.1–5 THz, 3–166 cm –1 ) is a powerful and very general technique for probing long-range weak forces in condensed phase materials. − The phonon modes at these energies often involve motions of entire molecules or large portions of molecules, which explore significant regions of the intermolecular potential energy hypersurface …”

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confidence: 99%

Terahertz Spectroscopy Unambiguously Determines the Orientation of Guest Water Molecules in a Structurally Elusive Metal–Organic Framework

Ajibade,

Catalano,

Kölbel

et al. 2024

J. Phys. Chem. Lett.

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Porous materials, particularly metal−organic frameworks (MOFs), hold great promise for advanced applications. MIL-53(Al) is an exceptionally well-studied MOF that exhibits a phase transition upon guest capture�in this case, water�resulting in a dramatic change in the pore volume. Despite extensive studies, the structure of the water-loaded narrow-pore phase, MIL-53(Al)-np, remains controversial, particularly with respect to the positions of the adsorbed water molecules. We use terahertz spectroscopy, coupled with powder X-ray diffraction and density functional theory simulations, to unambiguously resolve this controversy. We show that the low-frequency (<100 cm −1 ) vibrational spectrum depends on weak long-range forces that are extremely sensitive to the orientation of the adsorbed water molecules. This enables definitively determining the correct structure of MIL-53(Al)-np while highlighting the extreme sensitivity of terahertz spectroscopy to bulk structure, suggesting its potential as a robust complement to X-ray diffraction for precise characterization of host−guest complexes.

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Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Timothy,

Okon,

Gber

et al. 2023

ChemistrySelect

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This work focuses on comparative investigation of three different doped surfaces on a nano‐cage C59As, C59Ga and C59Ge to understand their sensitivity and ability to adsorbed uric acid (UA). This is done using the density functional theory (DFT) computation, employing ωB97XD/def2SVP level of theory. After interaction of the surfaces with UA, FMO results reveal that UA@C59As is more reactive with Eg=5.1911 eV and UA@C59Ga is more stable with Eg=5.3304 eV, while UA@C59Ge is relatively reactive and relatively stable with Eg=5.2145 eV. Geometric optimization analysis reveals that UA@C59Ge shows the best interaction with the least adsorption distance (1.9437 Å) and UA@C59Ga shows a relatively good interaction with adsorption distance (1.9674 Å) while UA@C59As reveal the poorest interaction with adsorption distance of (3.6370 Å). The calculated thermodynamic parameters deduced that UA@C59Ga is more stable compared to UA@C59As and UA@C59Ge complexes, due to the fact that the calculated values of ℇ°+ℇZPE, ℇ°+Gcorr, ℇ°+Hcorr and ℇ°+Etot are less negative in compound UA@C59Ga. Negative Eads values of UA@C59As (−0.5968 eV), UA@C59Ga (−1.8798 eV) and UA@C59Ge (−1.1656 eV) were observed from adsorption studies and its sensor mechanism implying an enhanced chemical adsorption was manifested and this indicates the presence of a covalent interaction. Similarly, the result of interaction energy (Eint) reveal UA@C59Ge to have an Eint of 22.3978 eV greater than UA@C59Ga (21.5832 eV) and far greater than UA@C59As (2.4593 eV) there by confirming UA@C59Ga and UA@C59Ge to be strongly interacted. However, all analysis in this work has shown that C59Ge is the best promising biomarker candidate for adsorbing UA, although C59Ga has also demonstrated a good UA adsorption candidate.

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Terahertz spectral vibrational properties and weak interactions analysis of caffeic acid and ferulic acid

Cited by 4 publications

References 20 publications

The eight structures of caffeic acid: a jet-cooled laser ablated rotational study

The eight structures of caffeic acid: a jet-cooled laser ablated rotational study

Terahertz Spectroscopy Unambiguously Determines the Orientation of Guest Water Molecules in a Structurally Elusive Metal–Organic Framework

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

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