vibrational bands
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Author(s):  
EMAN M. A. ◽  
SHERIF S. M. ◽  
SAHAR A. M. ◽  
AHLAM M. I. ◽  
GEHAN M. K.

Objective: The study aimed to investigate the structural and conformational changes induced by short-term administration of the amiodarone in the optic nerve besides validating whether vitamin E coadministration with amiodarone will improve these changes. Methods: Thirty New Zealand white rabbits from both sexes were haphazardly categorized into three groups, whereas each group contains ten rabbits (20 eyes). One of these groups served as a control that received an intraperitoneal injection of normal saline. Rabbits in the second group intraperitoneally (ip) injected daily with 160 mg/kg body weight (bw) of amiodarone for two weeks. The last group orally administration 100 mg/kg bw of vitamin E with the 160 mg/kg bw of amiodarone ip daily for two weeks until the time of sacrifice. Fourier transform infrared spectroscopy (FTIR) analysis was conducted on the optic nerve of the all groups. Results: The results obtained from the FTIR spectrum revealed that the short-term administration of amiodarone caused a significant alteration in the stretching NH-OH region. A newly detected component centered at 3739±1 cm-1 was assigned as strO-H. There was a significant decrease (p˂0.05) in the bandwidth and band position of one component of strO-H that centered at 3598±1 cm-1. Moreover, remaining vibrational bands (O-Hasym and O-Hsym) were shifted to higher frequencies. Coadministration of vitamin E with amiodarone reduced the contour to four components as a control with significant increase in the band position of O-Hasym and the bandwidth of one component of str O-H. Amiodarone administrations lead to reducing the area ratio of asymCH2 to symCH2 and elevation of the area ratio of asymCH2 to asymCH3 while the coadministration of vitamin E returned it as the control ratio. The percentage of the β-turn was significantly increased while the α-helix content was decreased due to amiodarone. The contents of both components were considered mimicking the control values when Vitamin E was co-administered with amiodarone. Conclusion: The study stated that amiodarone could change the solubility and folding of the optic nerve proteins. Finally, vitamin E intake with amiodarone turns many of these changes induced by amiodarone to normal levels, which make it a good supplement for amiodarone users.


2021 ◽  
Vol 13 (2) ◽  
pp. 89-100
Author(s):  
لقاء حسين كاظم ◽  

This researchpaper includes the incorporation of Alliin at various energy levels and angles With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to bind was through (CH2-). This is considered to be very useful for the industrial application of drugs. This level of calculation was used for physical and quantum properties such as total energy, HOMO and LUMO orbitals energies, and power gap. Besides, the calculation of FT-IR spectra in the range 400-4000 cm-1 was calculated in addition to the essential vibrational frequencies and the intensity of the vibrational bands. Moreover, the chemical displacement of the 1H and 13C NMR of the compound in the ground state was studied.


2021 ◽  
Vol 33 (6) ◽  
pp. 743-763
Author(s):  
Emmanuel Fritsch ◽  
Etienne Balan ◽  
Sabine Petit ◽  
Farid Juillot

Abstract. This study presents and discusses infrared spectroscopic data of well characterised, naturally occurring trioctahedral layer silicates of the serpentine (Srp), talc (Tlc), and sepiolite (Sep) mineral groups, which are found in reactivated faults and sequences of white and green clay veins (deweylite and garnierite) of the New Caledonian Ni-silicate ores. Bands assigned to the OH stretching vibrations of these 1:1 and 2:1 layer silicates in both the fundamental and first overtone regions of mid- and near-infrared (MIR and NIR) spectra, respectively, are compared to those reported in the literature for synthetic Mg–Ni series of the Srp and Tlc mineral groups. They are also presented according to the sequences of infillings recognised in the white and green veins of the Ni-silicate ores. The study reveals that serpentine-like (SL) minerals of the first sequences of clay infillings are residues of larger crystals of serpentines (lizardite, chrysotile, and antigorite) and that the newly formed talc-like (TL) minerals and Sep are the main Ni-bearing carriers of the Ni-silicate ores. Decreasing crystal size and order in serpentine species have major effects on vibrational bands. They favour the broadening of the OH stretching bands, the degradation of the signals assigned to the interlayer OH, and the enhancement of the signal related to weakly bound water molecules. The replacement of Mg by Ni in octahedral sites of the 2:1 layer silicates (TL, Sep) of the greenish clay infillings can be traced by specific OH stretching bands related to the Mg3OH, Mg2NiOH, MgNi2OH, and Ni3OH configurations in the fundamental (MIR) and first overtone (NIR) regions of the spectra. The dominance of the Mg3OH and Ni3OH configurations with respect to mixed configurations in the Mg–Ni mineral series of the clay infillings (mostly in the dominant TL minerals) suggests that Mg and Ni segregation is related to separate Mg-rich and Ni-rich mineral phases rather than to a cationic clustering within the individual particles. This segregation of Mg and Ni in discrete mineral phases is related to Mg–Ni oscillatory zoning patterns (banded patterns) and is reproduced at the scale of the Ni-silicate ores between the white (deweylite) and greenish (garnierite) veins of the reactivated faults.


2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Mitchell Semple ◽  
Ashwin K. Iyer

AbstractSurface-enhanced infrared spectroscopy is an important technique for improving the signal-to-noise ratio of spectroscopic material identification measurements in the mid-infrared fingerprinting region. However, the lower bound of the fingerprinting region receives much less attention due to a scarcity of transparent materials, more expensive sources, and weaker plasmonic effects. In this paper, we present a miniaturized metasurface unit cell for surface-enhanced infrared spectroscopy of the 15-$$\upmu$$ μ m vibrational band of CO$$_{2}$$ 2 . The unit cell consists of a gold disc, patterned along the edge with fine gaps/wires to create a resonant metamaterial liner. In simulation, our plasmonic metamaterial-lined disc achieves greater than $$4\times$$ 4 × the average field intensity enhancement of a comparable dipole array and a miniaturized size of $$\lambda _0/5$$ λ 0 / 5 using complex, 100-nm features that are patterned using 100-kV electron-beam lithography. In a simple experiment, the metamaterial-lined disc metasurface shows a high tolerance to fabrication imperfections and enhances the absorption of CO$$_{2}$$ 2 at 15 $$\upmu$$ μ m. The resonant wavelength and reflection magnitude can be tuned over a wide range by adjusting the liner feature sizes and the metasurface array pitch to target other vibrational bands. This work is a step toward low-cost, more compact on-chip integrated gas sensors.


Polymers ◽  
2021 ◽  
Vol 13 (22) ◽  
pp. 4002
Author(s):  
Tamilla Mirzayeva ◽  
Jana Čopíková ◽  
František Kvasnička ◽  
Roman Bleha ◽  
Andriy Synytsya

Hyaluronic acid, together with collagen, vitamins or plant extracts, is a part of many cosmetic and food preparations. For example, this polysaccharide is used in formulation of many food supplements due to its protective effects on human health. In this work, the screening of the chemical composition of three chosen dietary supplements (powder, tablets and capsules) containing hyaluronic acid was carried out using Fourier-transform infrared spectroscopy. Because of the low amount of analyte in all these samples, it was isolated or concentrated prior to the analysis using a suitable sequential fractionation protocol. Individual isolation procedures were established for each sample based on their declared composition. Firstly, the major components such as collagen or vitamins were removed to obtain polysaccharide fractions by the enzymatic treatment and/or washing out with the appropriate solvents. In some cases, the water insoluble part was removed from the rest dissolved in water. Then, hyaluronic acid was precipitated with copper(II) cations and thus separated from the other polysaccharides. Finally, the analyte was identified in the enriched fractions by the characteristic vibrational bands. The amount of hyaluronic acid in the purified fractions was determined in three ways: gravimetrically, spectrophotometrically, and using isotachophoresis. The combination of the appropriate preparative and analytical steps led to the successful evaluation of chemical composition, finding and quantification of hyaluronic acid in all the studied samples.


2021 ◽  
Vol 22 (21) ◽  
pp. 11926
Author(s):  
Kooknam Jeon ◽  
Myungsam Jen ◽  
Sebok Lee ◽  
Taehyung Jang ◽  
Yoonsoo Pang

The intramolecular charge transfer (ICT) of 1-aminoanthraquinone (AAQ) in the excited state strongly depends on its solvent properties, and the twisted geometry of its amino group has been recommended for the twisted ICT (TICT) state by recent theoretical works. We report the transient Raman spectra of AAQ in a dimethylsulfoxide (DMSO) solution by femtosecond stimulated Raman spectroscopy to provide clear experimental evidence for the TICT state of AAQ. The ultrafast (~110 fs) TICT dynamics of AAQ were observed from the major vibrational modes of AAQ including the νC-N + δCH and νC=O modes. The coherent oscillations in the vibrational bands of AAQ strongly coupled to the nuclear coordinate for the TICT process have been observed, which showed its anharmonic coupling to the low frequency out of the plane deformation modes. The vibrational mode of solvent DMSO, νS=O showed a decrease in intensity, especially in the hydrogen-bonded species of DMSO, which clearly shows that the solvation dynamics of DMSO, including hydrogen bonding, are crucial to understanding the reaction dynamics of AAQ with the ultrafast structural changes accompanying the TICT.


2021 ◽  
Vol 2103 (1) ◽  
pp. 012076
Author(s):  
A A Khomich ◽  
A I Kovalev ◽  
R A Khmelnitsky ◽  
A V Khomich ◽  
A F Popovich ◽  
...  

Abstract Chemical vapor deposited (CVD) diamonds have been irradiated with fast reactor neutrons at fluencies F = 1·1018 and 3 · 1018 cm-2 and then heated at temperatures up to 1600 °C. The processes of annealing in and annealing out of various complexes of intrinsic defects responsible for vibrational and electron-vibrational bands in the IR absorption spectra have been studied in detail. Some tens of local vibrational modes and zero-phonon lines with rather small width caused by numerous complexes of intrinsic defects were observed in the 400-11000 cm-1 range.


2021 ◽  
Vol 11 (21) ◽  
pp. 10038
Author(s):  
Valeria Conti Nibali ◽  
Caterina Branca ◽  
Ulderico Wanderlingh ◽  
Giovanna D’Angelo

The vibrational signature in the far-infrared region of two different phospholipids, phosphatidylcholine (PC) and phosphatidylethanolamine (PE), was investigated as a function of relative humidity from 0 to 75% in order to evaluate the effect of headgroup composition on the formation of intermolecular interactions. The substructures of the frequency region between 50 and 300 cm−1 were identified, and changes in the frequency and intensity of the related vibrations with hydration were analyzed. Interestingly, in PE, two additional vibrational bands with respect to PC were found at 162 and 236 cm−1 and assigned to intermolecular hydrogen bonds between the hydrogen-bond-donating groups, -NH3+, and hydrogen-bond-accepting groups, —P—O− and —COO, of adjacent molecules. The presence of these interactions also affected the penetration of water, severely reducing the hydration capability of PE lipids.


Pharmaceutics ◽  
2021 ◽  
Vol 13 (10) ◽  
pp. 1594
Author(s):  
Gabriela Fabiola Știufiuc ◽  
Valentin Toma ◽  
Anca Onaciu ◽  
Vasile Chiș ◽  
Constantin Mihai Lucaciu ◽  
...  

Chiral separation is an important issue for the pharmaceutical industry. Over the years, several separation methods have been developed, mainly based on chromatography. Their working principle is based on the formation of transient diastereoisomers, but the very subtle nanoscale interactions responsible for separation are not always understood. Recently, Raman and surface-enhanced Raman (SERS) spectroscopy have provided promising results in this field. Here we present Raman/SERS experimental data that provide useful information concerning the nanoscale interactions between propranolol enantiomers and α, β, and γ cyclodextrins. Raman spectroscopy was used to prove the formation of host–guest intermolecular complexes having different geometries of interaction. The occurrence of new vibrational bands and a change in the intensities of others are direct proofs of complexes’ formation. These observations were confirmed by DFT calculations. By performing SERS measurements on a new type of plasmonic substrate, we were able to prove the intermolecular interactions responsible for PRNL discrimination. It turned out that the interaction strength between the substrate and the intermolecular complexes is of paramount importance for SERS-based chiral discrimination. This approach could represent a very good starting point for the evaluation of molecular interactions manifesting between other pharmaceutical compounds and different classes of chiral selectors.


Materials ◽  
2021 ◽  
Vol 14 (19) ◽  
pp. 5548
Author(s):  
Sergey V. Gladnev ◽  
Mikhail V. Grigoryev ◽  
Mariya A. Kryukova ◽  
Evgenia M. Khairullina ◽  
Ilya I. Tumkin ◽  
...  

Comprehensive study of the structure and bonding of disodium, dipotassium and diammonium di-o-phthalatocuprates(II) dihydrates has been undertaken. The crystal structure of ammonium o-phthalatocuprate has been determined. The identity of structures of phthalatocuprate chains in potassium and ammonium salts has been revealed. Vibrational spectra of all three compounds have been recorded, and the assignment of vibrational bands has been made. Force field calculations have shown a minor effect of outer-sphere cations (Na+, K+, NH4+) on both intraligand (C-O) and metal–ligand bond strengths. Synthesized compounds have been tested as electrochemical sensors on D-glucose, dopamine and paracetamol. Their sensitivity to analytes varied in the order of Na+ > K+ > NH4+. This effect has been explained by the more pronounced steric hindrance of copper ions in potassium and ammonium salts.


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