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Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy

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https://www.readbyqxmd.com/read/27912179/cysteine-optical-sensing-with-an-up-conversion-host-and-two-chemosensors-derived-from-rhodamine-construction-characterization-and-performance
#1
Chen Lin, Fang Zhigang
This paper focused on two rhodamine chemosensors for cysteine optical sensing. To minimize their photobleaching caused by excitation light, up-conversion NaYF4:Yb(3+)/Er(3+) nanocrystals were prepared and used as excitation host. Photophysical measurement on this host and the two chemosensors suggested that chemosensor absorption matched well with host emission. An efficient energy transfer between them was discussed and confirmed by their spectral analysis and emission lifetime comparison. Job's plot suggested that our chemosensors followed a simple recognition mechanism towards cysteine with binding stoichiometry of 1:1...
November 24, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27888782/effect-of-smoking-cessation-in-saliva-compounds-by-ftir-spectroscopy
#2
Laís Morandini Rodrigues, Taciana Deprá Magrini, Celina Faig Lima, Jaqueline Scholz, Herculano da Silva Martinho, Janete Dias Almeida
INTRODUCTION: Smoking is currently considered one of the biggest risk factors for the development of various diseases and early death. Fourier transform infrared (FTIR) spectroscopy is a valuable tool for analysis of biofluids such as saliva and is considered useful for diagnostic purposes. The aim of this study was to evaluate the effect of smoking cessation on saliva composition by FTIR spectroscopy. METHODS: We analyzed the saliva of participants in two groups: a smoker group made up of 10 chronic smokers and a former smoker group made up of 10 individuals who had stopped smoking...
November 23, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27894000/synthesis-and-fluorescence-studies-of-nine-1-5-benzodiazepine-2-4-dione-derivatives-dual-emission-and-excimer-fluorescence
#3
Hamid Reza Qomi, Azizollah Habibi, Seyyed Mohammad Shahcheragh
The photophysical properties of nine 1,5-benzodiazepine-2,4-dione (BZD) derivatives were investigated using absorption and fluorescence spectral techniques in dimethyl sulfoxide. The trend of red shifts caused by the substitutions had full compliance with the trend of decreasing the calculated band gap (ΔELUMO-HOMO) by semi-empirical AM1 and DFT/B3LYP/6-311+G* computational methods. The positive solvatochromism of BZD a demonstrated the π-π* nature of the singlet excited state. Dual fluorescence was observed in the emission spectra of BZD f and g, while their spectrum in different concentration showed only one peak short wavelength (SW) in dilute solutions...
November 22, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27902958/fructosylation-induced-structural-changes-in-mammalian-dna-examined-by-biophysical-techniques
#4
Asif Zaman, Zarina Arif, Khursheed Alam
Glycosylation of DNA, proteins, lipids, etc. by reducing sugars, can lead to the formation of advanced glycation end products (AGEs). These products may accumulate and involve in the pathogenesis of a number of diseases, contributing to tissue injury via several mechanisms. In this study, fructosylation of calf thymus dsDNA was carried out with varying concentrations of fructose. The neo-structure of fructosylated-DNA was studied by various biophysical techniques and morphological characterization. Fructosylated-DNA showed hyperchromicity, increase in fluorescence intensity and decrease in melting temperature...
November 20, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27888781/stabilization-of-cytochrome-b5-by-a-conserved-tyrosine-in-the-secondary-sphere-of-heme-active-site-a-spectroscopic-and-computational-study
#5
Shan Hu, Bo He, Xiao-Juan Wang, Shu-Qin Gao, Ge-Bo Wen, Ying-Wu Lin
Heme proteins perform a large array of biological functions, with the heme group bound non-covalently or covalently. To probe the stabilization role of conserved tyrosine residue in the secondary sphere of heme site in heme proteins, we herein used cytochrome b5 (Cyt b5) as a model protein, and mutated Tyr30 to Phe or His by removal of Tyr30 associated H-bond network and hydrophobic interaction. We performed thermal-induced unfolding studies for the two mutants, Y30F Cyt b5 and Y30H Cyt b5, as monitored by both UV-Vis and CD spectroscopy, as well as heme transfer studies from these proteins to apo-myoglobin, with wild-type Cyt b5 under the same conditions for comparison...
November 20, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27886645/a-new-2-2-hydroxyphenyl-quinazolin-4-3h-one-derived-acylhydrazone-for-fluorescence-recognition-of-al-3
#6
Lijun Tang, Shuangli Ding, Keli Zhong, Shuhua Hou, Yanjiang Bian, Xiaomei Yan
A new 2-(2'-hydroxyphenyl)quinazolin-4(3H)-one derived acylhydrazone (QP) was designed and synthesized as a fluorescent sensor. In Tris∙HCl buffer (10mM, pH7.4)/ethanol (1/9, v/v) solution, QP exhibits a highly selective fluorescence response to Al(3+) over other metal ions with a significant blue-shifted and enhanced emission at 473nm. QP interacts with Al(3+) reversibly through a 1:2 binding ratio with a detection limit of 4.79×10(-8)M. Potential applicability of QP for Al(3+) detection in tap and lake water samples were also examined by 'proof-of-concept' experiments...
November 20, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27889672/spectroscopic-investigation-and-direct-comparison-of-the-reactivities-of-iron-pyridyl-oxidation-catalysts
#7
Yang Song, Howard G Mayes, Matthew J Queensen, Eike B Bauer, Cynthia M Dupureur
The growing interest in green chemistry has fueled attention to the development and characterization of effective iron complex oxidation catalysts. A number of iron complexes are known to catalyze the oxidation of organic substrates utilizing peroxides as the oxidant. Their development is complicated by a lack of direct comparison of the reactivities of the iron complexes. To begin to correlate reactivity with structural elements, we compare the reactivities of a series of iron pyridyl complexes toward a single dye substrate, malachite green (MG), for which colorless oxidation products are established...
November 19, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27886647/high-pressure-raman-scattering-study-on-sm2mo4o15-system
#8
S D Silva Santos, W Paraguassu, M Maczka, P T C Freire
High-pressure Raman experiments were performed on Sm2Mo4O15 system up to 7.9GPa. We show that this system exhibits an irreversible structural amorphization at 5.0GPa. In contrast to any other molybdates and tungstates experiencing pressure-induced amorphization, this structural change in Sm2Mo4O15 has strongly first-order character. This amorphous phase can be originated from the hindrance of a crystalline structural phase transition from the P1¯ to P2/m structure. Additionally, the assignment of Raman modes of the ambient-pressure phase of Sm2Mo4O15 was proposed based on lattice dynamics calculations...
November 19, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27886646/graphene-oxide-based-fluorescent-sensor-for-sensitive-turn-on-detection-of-sinapine
#9
Xia Xiang, Ling Han, Zhen Zhang, Fenghong Huang
Sinapine (SP) has attracted extensive attention in food and medical field because it is a crucial component in many plants with unique physiological activities. Here, we reported a fluorescent sensor based on the unique properties of graphene oxide (GO) for rapid, sensitive detection of SP concentration. In this strategy, GO has stronger affinity toward SP and can be also served as a quencher for DNA fluorescence probe. The fluorescence can make a recovery by the addition of SP, which can competitively desorb probe from the surface of GO, and the SP can thus be monitored by recording the fluorescence change...
November 19, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27889674/design-synthesis-characterization-and-cation-sensing-behavior-of-amino-naphthoquinone-receptor-selective-colorimetric-sensing-of-cu-ii-ion-in-nearly-aqueous-solution-with-mimicking-logic-gate-operation
#10
C Parthiban, Kuppanagounder P Elango
An amino-naphthoquione receptor (R1) has been rationally designed, synthesized and characterized using (1)H and (13)C NMR, LCMS and single crystal X-ray diffraction studies. The receptor exhibits an instantaneous colour change from yellow to blue selectively with Cu(II) ions in water-DMF (98:2% v/v) medium. The results of UV-Vis and fluorescence spectral studies indicates that the mechanism of sensing involves formation of a 1:1 complex between R1 and Cu(II) ion. The proposed mechanism has been confirmed through product analysis using FT-IR, UV-Vis, EPR and HRMS studies in addition to magnetic moment and elemental analysis measurements...
November 18, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27886648/selective-and-sensitive-fluorimetric-determination-of-carbendazim-in-apple-and-orange-after-preconcentration-with-magnetite-molecularly-imprinted-polymer
#11
Raif İlktaç, Nur Aksuner, Emur Henden
In this study, magnetite-molecularly imprinted polymer has been used for the first time as selective adsorbent before the fluorimetric determination of carbendazim. Adsorption capacity of the magnetite-molecularly imprinted polymer was found to be 2.31±0.63mgg(-1) (n=3). Limit of detection (LOD) and limit of quantification (LOQ) of the method were found to be 2.3 and 7.8μgL(-1), respectively. Calibration graph was linear in the range of 10-1000μgL(-1). Rapidity is an important advantage of the method where re-binding and recovery processes of carbendazim can be completed within an hour...
November 18, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27888780/investigations-of-the-rg-brcl-rg-he-ne-ar-kr-xe-binary-van-der-waals-complexes-ab-initio-intermolecular-potential-energy-surfaces-vibrational-states-and-predicted-pure-rotational-transition-frequencies
#12
Song Li, Rui Zheng, Shan-Jun Chen, Yan Chen, Peng Chen
The intermolecular potential energy surfaces (PESs) of the ground electronic state for the Rg-BrCl (Rg=He, Ne, Ar, Kr, Xe) van der Waals complexes have been constructed by using the coupled-cluster method in combination with the augmented quadruple-zeta correlation-consistent basis sets supplemented with an additional set of bond functions. The features of the anisotropic PESs for these complexes are remarkably similar, which are characterized by three minima and two saddle points between them. The global minimum corresponds to a collinear Rg-Br-Cl configuration...
November 17, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27888783/a-dual-analyte-fluorescent-chemosensor-based-on-a-furan-pyrene-conjugate-for-al-3-hso3
#13
Derin Don, K Velmurugan, J Prabhu, N Bhuvanesh, A Thamilselvan, R Nandhakumar
A simple chalcone based dual analyte fluorescent probe FPC for Al(3+) and HSO3(-) ions was developed. FPC detects both the analytes through a "turn off-on" approach and by the PET and ICT mechanism. FPC showed high selectivity and sensitivity for Al(3+) and HSO3(-) ions detection over other interfering and competing metal ions. In addition, the LOD of FPC for sensing Al(3+) and HSO3(-) ions was found to be 1.60×10(-7)M and 0.17×10(-6)M respectively. An electrochemical desalination technique was employed for the complete removal of Al(3+) ions from the environmental water samples by using the probe FPC...
November 16, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27886649/spectroscopic-investigation-vibrational-assignments-homo-lumo-nbo-mep-analysis-and-molecular-docking-studies-of-oxoaporphine-alkaloid-liriodenine
#14
Renyer A Costa, Priscilla Olliveira Pitt, Maria Lucia B Pinheiro, Kelson M T Oliveira, Kahlil Schwanka Salomé, Andersson Barison, Emmanoel Vilaça Costa
A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of liriodenine is presented using B3LYP function with 6-311G (2d, p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing similar values. In addition, natural bond orbitals (NBOs), HOMO-LUMO energy gap, mapped molecular Electrostatic Potential (MEP) surface calculation, first and second order hyperpolarizabilities were also performed with the same calculation level...
November 16, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27875744/identification-of-protein-secondary-structures-by-laser-induced-autofluorescence-a-study-of-urea-and-gnhcl-induced-protein-denaturation
#15
Manjunath Siddaramaiah, Kapaettu Satyamoorthy, Bola Sadashiva Satish Rao, Suparna Roy, Subhash Chandra, Krishna Kishore Mahato
In the present study an attempt has been made to interrogate the bulk secondary structures of some selected proteins (BSA, HSA, lysozyme, trypsin and ribonuclease A) under urea and GnHCl denaturation using laser induced autofluorescence. The proteins were treated with different concentrations of urea (3M, 6M, 9M) and GnHCl (2M, 4M, 6M) and the corresponding steady state autofluorescence spectra were recorded at 281nm pulsed laser excitations. The recorded fluorescence spectra of proteins were then interpreted based on the existing PDB structures of the proteins and the Trp solvent accessibility (calculated using "Scratch protein predictor" at 30% threshold)...
November 14, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27870982/uv-and-fluorescent-spectra-study-the-reaction-between-1-8-naphthalimide-derivative-and-hypochlorite-their-applications
#16
Jiawei Li, Tao Liu, Fangjun Huo, Jianbin Chao, Yongbin Zhang, Caixia Yin
Two simple, efficient turn-on fluorescent probes for hypochlorite have been rationally designed and developed by utilizing the oxidation of hypochlorite. Notably, probe 1 and 2 displayed rapid and remarkable turn-on responses to ClO(-) in PBS buffer solution (pH7.4). Further, the optical properties of two probes and their ClO(-)-addition products were confirmed by density functional theory calculations. And detection limits of two probes for ClO(-) based on the definition by IUPAC were calculated for 2.882nM and 0...
November 14, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27912178/spectrometric-assay-for-horseradish-peroxidase-activity-based-on-the-linkage-of-conjugated-system-formed-by-oxidative-decarboxylation
#17
Masaki Yamaguchi, Shingo Sato
Horseradish peroxidase (HRP)-catalyzed oxidation of 2,2-bis[3-acethylfilicinic acid-5-yl]acetic acid (BAFA, 4) produces Dehydro-3,3'-diacetyl-5,5'-methylenedifilicinic acid (DDMF, 3). A new photometric hydrogen donor (4) for peroxidase (POD)-catalyzed oxidation was demonstrated to be potentially useful for spectrocolorimetric and spectrofluorometric determination of HRP. Our developed colorimetric (absorption at 483nm) and fluorometric (emission at 529nm) systems both gave a linear calibration curve for HRP (y=0...
November 13, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27875745/water-as-probe-molecule-for-midgap-states-in-nanocrystalline-strontium-titanate-by-conventional-and-synchronous-luminescence-spectroscopy-under-ambient-conditions
#18
Sean Taylor, Alexander Samokhvalov
Alkaline earth metal titanates are broad bandgap semiconductors with applications in electronic devices, as catalysts, photocatalysts, sorbents, and sensors. Strontium titanate SrTiO3 is of interest in electronic devices, sensors, in the photocatalytic hydrogen generation, as catalyst and sorbent. Both photocatalysis and operation of electronic devices rely upon the pathways of relaxation of excited charge in the semiconductor, including relaxation through the midgap states. We report characterization of nanocrystalline SrTiO3 at room temperature by "conventional" vs...
November 13, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27865935/controlling-successive-ionic-layer-absorption-and-reaction-cycles-to-optimize-silver-nanoparticle-induced-localized-surface-plasmon-resonance-effects-on-the-paper-strip
#19
Jae-Chul Lee, Wansun Kim, Hun-Kuk Park, Samjin Choi
This study investigates why a silver nanoparticle (SNP)-induced surface-enhanced Raman scattering (SERS) paper chip fabricated at low successive ionic layer absorption and reaction (SILAR) cycles leads to a high SERS enhancement factor (7×10(8)) with an inferior nanostructure and without generating a hot spot effect. The multi-layered structure of SNPs on cellulose fibers, verified by magnified scanning electron microscopy (SEM) and analyzed by a computational simulation method, was hypothesized as the reason...
November 13, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27865137/calix-3-carbazole-a-c3-symmetrical-receptor-for-barium-ion
#20
Zhaozheng Yang, Zhangmin Tian, Peng Yang, Tuo Deng, Gang Li, Xue Zhou, Yan Chen, Liang Zhao, Hongyan Shen
The binding ability of calix[3]carbazole (1) to metal ions has been investigated. It is found that 1 could serve as a non crown ether based, C3-symmetrical receptor for Ba(2+) via the marriage of cation-π and cation-dipole interactions. FID assay further illustrates that 1 could selectively interact with Ba(2+) over Pd(2+). A possible binding mechanism for [1-Ba(2+)] complex is proposed.
November 13, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
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