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Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy

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https://www.readbyqxmd.com/read/28456084/bio-functions-and-molecular-carbohydrate-structure-association-study-in-forage-with-different-source-origins-revealed-using-non-destructive-vibrational-molecular-spectroscopy-techniques
#1
Cuiying Ji, Xuewei Zhang, Xiaogang Yan, M Mostafizar Rahman, Luciana L Prates, Peiqiang Yu
The objectives of this study were to: 1) investigate forage carbohydrate molecular structure profiles; 2) bio-functions in terms of CHO rumen degradation characteristics and hourly effective degradation ratio of N to OM (HEDN/OM), and 3) quantify interactive association between molecular structures, bio-functions and nutrient availability. The vibrational molecular spectroscopy was applied to investigate the structure feature on a molecular basis. Two sourced-origin alfalfa forages were used as modeled forages...
April 22, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28454074/photocatalytic-degradation-of-dye-using-ceo2-scb-composite-catalysts
#2
Duangdao Channei, Auppatham Nakaruk, Sukon Phanichphant
The main task of the present work is to enhance the photocatalytic degradation efficiency of methylene blue (MB) by using CeO2/sugarcane bagasse (SCB) composite catalysts. Homogeneous precipitation method was used to synthesis CeO2-SCB composite catalysts by adding SCB powder to precursor solution of Ce base-metal. The structural analytical data indicated the pure cubic fluorite structure of CeO2. Morphological images revealed the coating of CeO2 layer on high surface area of SCB core-shell. The chemical analysis presented spectrum of the Ce 3d in CeO2/SCB sample existed in the form of the Ce(3+) and Ce(4+) mixed- valence states...
April 22, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28456083/microfluidic-photoinduced-chemical-oxidation-for-ru-bpy-3-3-chemiluminescence-a-comprehensive-experimental-comparison-with-on-chip-direct-chemical-oxidation
#3
Afsal Mohammed Kadavilpparampu, Haider A J Al Lawati, Fakhr Eldin O Suliman
For the first time, the analytical figures of merit in detection capabilities of the very less explored photoinduced chemical oxidation method for Ru(bpy)3(2+) CL has been investigated in detail using 32 structurally different analytes. It was carried out on-chip using peroxydisulphate and visible light and compared with well-known direct chemical oxidation approaches using Ce(IV). The analytes belong to various chemical classes such as tertiary amine, secondary amine, sulphonamide, betalactam, thiol and benzothiadiazine...
April 21, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28456087/fluorescent-and-colorimetric-detection-of-fe-iii-and-cu-ii-by-a-difunctional-rhodamine-based-probe
#4
Lei Wang, Dandan Ye, Wenxuan Li, Yuanyuan Liu, Longhua Li, Wenli Zhang, Liang Ni
A new rhodamine B hydrazone derivative (probe L) was synthesized and characterized. The probe L had sufficiently satisfactory selective response to Fe(3+) and Cu(2+) ions among various interferential metal ions, and high sensitivity with the detection limit of 4.63×10(-9)M and 5.264×10(-7)M for Fe(3+) and Cu(2+) ions, respectively. In the presence of Fe(3+), the probe L exhibited turn-on orange fluorescence accompanied by color change from colorless to pink. Toward Cu(2+), the probe L showed significant color change from colorless to red purple...
April 20, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28456086/quantum-chemical-studies-on-structural-vibrational-nonlinear-optical-properties-and-chemical-reactivity-of-indigo-carmine-dye
#5
M A M El-Mansy
Structural and vibrational spectroscopic studies were performed on indigo carmine (IC) isomers using FT-IR spectral analysis along with DFT/B3LYP method utilizing Gaussian 09 software. GaussView 5 program has been employed to perform a detailed interpretation of vibrational spectra. Simulation of infrared spectra has led to an excellent overall agreement with the observed spectral patterns. Mulliken population analyses on atomic charges, MEP, HOMO-LUMO, NLO, first order hyperpolarizability and thermodynamic properties have been examined by (DFT/B3LYP) method with the SDD basis set level...
April 20, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28456082/application-of-spectroscopic-methods-ft-ir-raman-ecd-and-nmr-in-studies-of-identification-and-optical-purity-of-radezolid
#6
Katarzyna Michalska, Ewa Gruba, Mikołaj Mizera, Kornelia Lewandowska, Elżbieta Bednarek, Wojciech Bocian, Judyta Cielecka-Piontek
In the presented study, N-{[(5S)-3-(2-fluoro-4'-{[(1H-1,2,3-triazol-5-ylmethyl)amino]methyl}biphenyl-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide (radezolid) was synthesized and characterized using FT-IR, Raman, ECD and NMR. The aim of this work was to assess the possibility of applying classical spectral methods such as FT-IR, Raman, ECD and NMR spectroscopy for studies on the identification and optical purity of radezolid. The experimental interpretation of FT-IR and Raman spectra of radezolid was conducted in combination with theoretical studies...
April 20, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28454075/a-novel-highly-sensitive-selective-reversible-and-turn-on-chemi-sensor-based-on-schiff-base-for-rapid-detection-of-cu-ii
#7
Sayed M Saleh, Reham Ali, Ibrahim A I Ali
In this work, a novel optical fluoro-chemisensor was designed and synthesized for copper (II) ions detection. The sensor film is created by embedded N,N-Bis(2-hydroxo-5-bromobenzyl)ethylenediamine in poly vinyl chloride (PVC) film in presence of dioctyl phthalate (DOP) as plasticizer. The receptor Schiff base reveals "off-on" mode with high selectivity, significant sensitivity to Cu(II) ions. The selectivity of optical sensor for Cu(II) ions is the result of chelation enhanced fluorescence (CHEF). The optimal conditions of pH and response time at which higher efficiency of sensor film is performed was found to be 6...
April 20, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28454073/low-temperature-raman-spectra-of-the-2-%C3%AE-methylbenzylamino-5-nitropyridine-crystal
#8
G S Pinheiro, M N G Ferreira Júnior, A O Dos Santos, P T C Freire, J A Lima, C E S Nogueira, L P Cardoso, J N Sherwood, C M R Remédios
The polar organic 2-(α-methylbenzylamino)-5-nitropyridine crystal (MBANP) has been studied by Raman spectroscopy at low temperatures (from 300 to 10K). The effect of temperature change on the vibrational spectrum is discussed with the aid of DFT calculations. The behavior of the Raman spectra indicates that MBANP molecules present a different conformation at low temperatures associated with the rotation of the phenyl and pyridine rings. Temperature-dependent X-ray measurements and differential scanning calorimetry (DSC) analysis were utilized as complementary techniques to investigate the structural stability of MBANP crystal...
April 20, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28454072/fluorescent-coumarin-based-probe-for-cysteine-and-homocysteine-with-live-cell-application
#9
Ling-Fang Wei, Natesan Thirumalaivasan, Yu-Cheng Liao, Shu-Pao Wu
Cysteine (Cys) and homocysteine (Hcy) are two of important biological thiols and function as important roles in several biological processes. The development of Cys and Hcy probes will help to explore the functions of biothiols in biological systems. In this work, a new coumarin-based probe AC, containing an acryloyl moiety, was developed for Cys and Hcy detection in cells. Cys and Hcy undergo a nucleophilic addition and subsequent cyclization reaction to remove to the acryloyl group and yield a fluorescent product, 7-hydroxylcomuarin...
April 20, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28448954/copper-complexes-containing-thiosemicarbazones-derived-from-6-nitropiperonal-antimicrobial-and-biophysical-properties
#10
Floyd A Beckford, Kelsey R Webb
A series of four thiosemicarbazones from 6-nitropiperonal along with the corresponding copper complexes were synthesized. The biophysical characteristics of the complexes were investigated by the binding to DNA and human serum albumin. The binding to DNA is moderate; the binding constants run from (0.49-7.50)×10(4)M(-1). In relation to HSA, the complexes interact strongly with binding constants on the order of 10(5)M(-1). The complexes also display antioxidant behavior as determined by the ability to scavenge diphenylpicrylhydrazyl (dpph) and nitric oxide radicals...
April 20, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28445820/the-synthesis-and-properties-of-linear-a-%C3%AF-d-%C3%AF-a-type-organic-small-molecule-containing-diketopyrrolopyrrole-terminal-units
#11
Shanshan Zhang, Qingfen Niu, Tao Sun, Yang Li, Tianduo Li, Haixia Liu
A novel linear A-π-D-π-A-type organic small molecule Ph2(PDPP)2 consisting diketopyrrolopyrrole (DPP) as acceptor unit, biphenylene as donor unit and acetylene unit as π-linkage has been successfully designed and synthesized. Its corresponding thermal, photophysical and electrochemical properties as well as the photoinduced charge-separation process were investigated. Ph2(PDPP)2 exhibits high thermal stability and it can be soluble in common organic solvents such as chloroform and tetrahydrofuran. The photophysical properties show that DPP2Ph2 harvests sunlight over the entire visible spectrum range in the thin-film state (300-800nm)...
April 20, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28441540/supramolecular-interaction-of-methotrexate-with-cucurbit-7-uril-and-analytical-application
#12
Yin-Xia Chang, Xiang-Mei Zhang, Xue-Chao Duan, Fan Liu, Li-Ming Du
The supramolecular interaction between cucurbit[7]uril (CB[7]) as the host and the anti-cancer drug methotrexate (MTX) as the guest was studied using fluorescence spectroscopy, UV-visible absorption spectroscopy, (1)H NMR, 2D NOESY, and theoretical calculations. The experimental results confirmed the formation of 1:2 inclusion complex with CB[7] and indicated a simple and sensitive competitive method for the fluorescence detection of MTX. It was found that the fluorescence intensities of CB[7]-palmatine, CB[7]-berberine and CB[7]-coptisine were quenched linearly upon the addition of MTX...
April 20, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28441537/determination-of-dihydralazine-based-on-chemiluminescence-resonance-energy-transfer-of-hollow-carbon-nanodots
#13
Suqin Han, Zheyan Fan, Xiaoxia Chen, Yunfang Wu, Jianbo Wang
The famous weak chemiluminescence (CL) system of potassium permanganate and sodium bisulfite (KMnO4-HSO3(-)) was enhanced by the hollow fluorescent carbon nanodots (HCNs). The investigation of mechanism revealed that the enhanced CL was induced by the excited-state HCNs (HCNs(⁎)), which could be produced from the electron-transfer annihilation of positively charged HCNs (HCNs(+)) and negatively charged HCNs (HCNs(-)) as well as by CL resonance energy transfer (CRET) from excited SO2 (SO2(⁎))/(1)O2 to HCNs...
April 20, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28437689/aie-active-turn-off-fluorescent-probe-for-the-detection-of-cu-2-ions
#14
Mehboobali Pannipara, Abdullah G Al-Sehemi, Abul Kalam, Abdullah M Asiri, Muhammad Nadeem Arshad
A novel AIE active Schiff base compound (receptor 1) has been designed, synthesized and characterized spectroscopically. Receptor 1 show weak emission in solution state but emit strongly in solid state. The investigation on the AIE behavior of receptor 1 using solvent-non-solvent (THF-Water) interaction reveals a maximum PL intensity on reaching the water fraction 90% (fw=90) due to nanoaggregation. Furthermore, demonstration of metal ion sensing application of receptor 1 unravel that it could act as selective and sensitive sensor for Cu(2+) ions in aqueous solution via fluorescence "turn-off" manner...
April 20, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28437688/application-of-near-infrared-spectroscopy-for-the-rapid-quality-assessment-of-radix-paeoniae-rubra
#15
Hao Zhan, Jing Fang, Liying Tang, Hongjun Yang, Hua Li, Zhuju Wang, Bin Yang, Hongwei Wu, Meihong Fu
Near-infrared (NIR) spectroscopy with multivariate analysis was used to quantify gallic acid, catechin, albiflorin, and paeoniflorin in Radix Paeoniae Rubra, and the feasibility to classify the samples originating from different areas was investigated. A new high-performance liquid chromatography method was developed and validated to analyze gallic acid, catechin, albiflorin, and paeoniflorin in Radix Paeoniae Rubra as the reference. Partial least squares (PLS), principal component regression (PCR), and stepwise multivariate linear regression (SMLR) were performed to calibrate the regression model...
April 20, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28437686/synthesis-optical-properties-and-application-of-a-set-of-novel-pyrazole-nopinone-derivatives
#16
Jinlai Yang, Xu Xu, Jian Rui, Zhonglong Wang, Yan Zhang, Shifa Wang, Liangru Wu
Pyrazole derivatives (4-6) were directly synthesized from β-pinene derivative nopinone, and they were characterized by Fourier transform infrared (FTIR) spectoscope, nuclear magnetic resonance (NMR), and mass spectrometry. Their optical properties were investigated by ultraviolet-visible spectroscopy and fluorescence spectroscopy. The three compounds emitted strong blue fluorescence in ethanol. Using a fluorescence quenching method, compound 4 could be used to detect the content (100.57%) of copper sulfate pentahydrate (≥99%) with a RSD of 1...
April 20, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28437685/rapid-label-free-identification-of-klebsiella-pneumoniae-antibiotic-resistant-strains-by-the-drop-coating-deposition-surface-enhanced-raman-scattering-method
#17
Youjin Cheong, Young Jin Kim, Heeyoon Kang, Samjin Choi, Hee Joo Lee
Although many methodologies have been developed to identify unknown bacteria, bacterial identification in clinical microbiology remains a complex and time-consuming procedure. To address this problem, we developed a label-free method for rapidly identifying clinically relevant multilocus sequencing typing-verified quinolone-resistant Klebsiella pneumoniae strains. We also applied the method to identify three strains from colony samples, ATCC70063 (control), ST11 and ST15; these are the prevalent quinolone-resistant K...
April 20, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28448953/electrostatic-frequency-maps-for-amide-i-mode-of-%C3%AE-peptide-comparison-of-molecular-mechanics-force-field-and-dft-calculations
#18
Kaicong Cai, Xuan Zheng, Fenfen Du
The spectroscopy of amide-I vibrations has been widely utilized for the understanding of dynamical structure of polypeptides. For the modeling of amide-I spectra, two frequency maps were built for β-peptide analogue (N-ethylpropionamide, NEPA) in a number of solvents within different schemes (molecular mechanics force field based, GM map; DFT calculation based, GD map), respectively. The electrostatic potentials on the amide unit that originated from solvents and peptide backbone were correlated to the amide-I frequency shift from gas phase to solution phase during map parameterization...
April 19, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28445819/structural-and-spectroscopic-properties-of-complexes-formed-between-hncs-and-so2-in-low-temperature-matrices
#19
Justyna Krupa, Maria Wierzejewska
Matrix isolation FTIR spectroscopy has been combined with quantum chemical calculations in the aim to characterize complexes of isothiocyanic acid HNCS with SO2. The geometries of the 1:1, 1:2 and 2:1 complexes were optimized at the MP2 and DFT (B3LYPD3) levels of theory with the 6-311++G(3df,3pd) basis set. Five different HNCS⋯SO2 structures of the 1:1 stoichiometry were optimized. Three of them involve a weak NH⋯O hydrogen bond whereas two other geometries are stabilized by van der Waals interactions of various types...
April 19, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28445818/weighted-partial-least-squares-based-on-the-error-and-variance-of-the-recovery-rate-in-calibration-set
#20
Shaohui Yu, Xue Xiao, Hong Ding, Ge Xu, Haixia Li, Jing Liu
The quantitative analysis is very difficult for the emission-excitation fluorescence spectroscopy of multi-component mixtures whose fluorescence peaks are serious overlapping. As an effective method for the quantitative analysis, partial least squares can extract the latent variables from both the independent variables and the dependent variables, so it can model for multiple correlations between variables. However, there are some factors that usually affect the prediction results of partial least squares, such as the noise, the distribution and amount of the samples in calibration set etc...
April 19, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
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