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Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy

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https://www.readbyqxmd.com/read/28528217/citrus-maxima-pomelo-juice-mediated-eco-friendly-synthesis-of-zno-nanoparticles-applications-to-photocatalytic-electrochemical-sensor-and-antibacterial-activities
#1
N S Pavithra, K Lingaraju, G K Raghu, G Nagaraju
In the present work, Zinc oxide nanoparticles (ZnO Nps) have been successfully prepared through a simple, effective and low cost solution combustion method using Zn (NO3)2·6H2O as an oxidizer, chakkota (Common name=Pomelo) fruit juice as novel fuel. X-ray diffraction pattern indicates the hexagonal wurtzite structure with average crystallite size of ~22nm. ZnO Nps were characterized with the aid of different spectroscopic techniques such as Raman spectroscopy, Fourier Transform Infrared spectroscopy, Photoluminescence and UV-Visible spectroscopy...
May 16, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28525861/an-experimental-and-theoretical-study-of-solvent-hydrogen-bond-donating-capacity-effects-on-ultrafast-intramolecular-charge-transfer-of-ld-490
#2
Hui Li, Hang Yin, Xiaochun Liu, Ying Shi, Mingxing Jin, Dajun Ding
The excited-state intramolecular charge transfer (ICT) of LD 490 were investigated in different hydrogen-bond-donating solvents (α scale) on the basis of the Kamlet-Taft solvatochromic parameters (π*, α, β). The femtosecond transient absorption spectra and the kinetics decay rate reveal that with an increase of solvent's α capacity, the long-lived picosecond process, which is attributed to the ICT, becomes much faster. Combining with time-dependent density functional theory (TDDFT) calculations, we demonstrate that the enhancement of α acidity substantially increases the electronegativity of the carbonyl oxygen in LD 490, which strengthen excited-state intermolecular hydrogen bonding interactions and consequently facilitate the ICT process...
May 15, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28527394/elucidation-of-penetration-enhancement-mechanism-of-emu-oil-using-ftir-microspectroscopy-at-emira-laboratory-of-sesame-synchrotron
#3
Randa S H Mansour, Alsayed A Sallam, Imad I Hamdan, Enam A Khalil, Ibraheem Yousef
It has been proposed that Emu oil possesses skin permeation-enhancing effect. This study aimed to address its possible penetration enhancement mechanism(s) using IR microscopy, in accordance with LPP theory. The penetration of Emu oil through the layers of human skin was accomplished by monitoring oil-IR characteristic feature at 3006cm(-1). The unsaturated components of Emu oil accumulated at about 270μm depth of skin surface. The interaction of Emu oil with lipid and protein constituents of SC was investigated in comparison with a commonly used enhancer, IPM...
May 12, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28528252/investigation-of-the-binding-affinity-in-vitamin-b12-bovine-serum-albumin-system-using-various-spectroscopic-methods
#4
Magdalena Makarska-Bialokoz
The binding affinity between vitamin B12 (VitB12) and bovine serum albumin (BSA) has been investigated in aqueous solution at pH=7.4, employing UV-vis absorption and steady-state, synchronous and three-dimensional fluorescence spectra techniques. Representative effects noted for BSA intrinsic fluorescence resulting from the interactions with VitB12 confirm the formation of π-π stacked non-covalent and non-fluorescent complexes in the system VitB12-BSA. All the determined parameters, the binding, fluorescence quenching and bimolecular quenching rate constants (of the order of 10(4)Lmol(-1), 10(3)Lmol(-1) and 10(11)Lmol(-1)s(-1), respectively), as well as Förster resonance energy transfer parameters validate the mechanism of static quenching...
May 11, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28525866/theoretical-spectroscopic-insights-of-tautomers-and-enantiomers-of-penicillamine
#5
J Mendes, K J de Almeida, J L Neto, T C Ramalho, H A Duarte
B3LYP and MP2 calculations have been carried out to investigate tautomers and enantiomers of penicillamine (Pen). Their infrared (IR), ultraviolet (UV), circular dichroism (CD) and nuclear magnetic resonance (NMR) spectra were obtained at linear-response, time-dependent DFT (TD-DFT). IR, UV and NMR spectra cannot be used to identify Pen enantiomers, showing nearly equal spectral profiles. CD spectra, however, give rise to completely symmetric signals, forming a perfect specular image to each other. Distinct CD profiles were also obtained for Pen tautomers...
May 11, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28528254/quantitative-determination-of-auramine-o-by-terahertz-spectroscopy-with-2dcos-plsr%C3%A2-model
#6
Huo Zhang, Zhi Li, Tao Chen, Binyi Qin
Residues of harmful dyes such as Auramine O (AO) in herb and food products threaten the health of people. So, fast and sensitive detection techniques of the residues are needed. As a powerful tool for substance detection, terahertz (THz) spectroscopy was used for the quantitative determination of AO by combining with an improved partial least-squares regression (PLSR) model in this paper. Absorbance of herbal samples with different concentrations was obtained by THz-TDS in the band between 0.2THz and 1.6THz...
May 10, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28528253/pressure-induced-transformations-in-sorbic-acid
#7
G D Saraiva, J R Maia, J A Lima, C E S Nogueira, P T C Freire, F F de Sousa, A M R Teixeira, J Mendes Filho
This research reports a pressure dependent Raman study of the sorbic acid between 0.0 and 10.0GPa. The unpolarized Raman spectra were measured in the spectral range of 20-3000cm(-1). The high-pressure Raman scattering study of the sorbic acid showed that it underwent a gradual, disordering process. At the room temperature and at the ambient pressure conditions, the crystal structure of the sorbic acid belongs to the monoclinic system with a C2/c (C2h(6)) space group. The pressure increase induced a higher disorder in the monoclinic unit cell, since a single bending mode, and only very broad stretching Raman modes are present at pressure of ~10GPa...
May 10, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28527395/hydrogen-bonded-charge-transfer-molecular-salt-4-chloro-anilinium-3-nitrophthalate-for-photophysical-and-pharmacological-applications
#8
K Singaravelan, A Chandramohan, M Saravanabhavan, I V Muthu Vijayan Enoch, V S Suganthi
Radical scavenging activity against DPPH radical and binding properties of a hydrogen bonded charge transfer molecular salt 4-chloro anilinium-3-nitrophthalate(CANP) with calf thymus DNA has been studied by electronic absorption and emission spectroscopy. The molecular structure and crystallinity of the CANP salt have been established by carried out powder and single crystal X-ray diffraction analysis which indicated that cation and anion are linked through strong N(+)H(…)O(-) type of hydrogen bond. FTIR spectroscopic study was carried out to know the various functional groups present in the crystal...
May 10, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28526195/alteration-of-human-serum-albumin-binding-properties-induced-by-modifications-a-review
#9
Małgorzata Maciążek-Jurczyk, Agnieszka Szkudlarek, Mariola Chudzik, Jadwiga Pożycka, Anna Sułkowska
Albumin, a major transporting protein in the blood, is the main target of modification that affects the binding of drugs to Sudlow's site I and II. These modification of serum protein moderates its physiological function, and works as a biomarker of some diseases. The main goal of the paper was to explain the possible alteration of human serum albumin binding properties induced by modifications such as glycation, oxidation and ageing, their origin, methods of evaluation and positive and negative meaning described by significant researchers...
May 10, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28525865/a-selective-naked-eye-chemosensor-derived-from-2-methoxybenzylamine-and-2-3-dihydroxybenzaldehyde-synthesis-spectral-characterization-and-electrochemistry-of-its-bis-bidentates-schiff-bases-metal-complexes
#10
Aggoun Djouhra, Ourari Ali, Ruiz-Rosas Ramiro, Morallon Emilia
A new colorimetric receptor HL, acting as a bidentate Schiff base ligand, has been synthesized by condensation of 2-methoxybenzylamine on 2,3-dihydroxybenzaldehyde in a methanolic solution. Interestingly, this chelating agent can selectively detect Cu(2+), Co(2+), Fe(2+) and Fe(3+) ions with a simple and an easy-to-make, well defined naked-eye visible color changes in two different solvents like acetonitrile and methanol. This bidentate ligand coordinates three metal ions of Co(II), Cu(II) and Fe(II) via nitrogen and oxygen atoms...
May 10, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28525864/hydrogen-bonding-and-%C3%AF-%C3%AF-stacking-in-nicotinamide-h2o-mixtures
#11
Cuiping Zhai, Ping Zhang, Peng Peng, Bingbing Hou, Lina Li
The interactions between nicotinamide (NA) and H2O were studied using UV-visible spectra (UV-Vis), cyclic voltammetry (CV), nuclear magnetic resonance (NMR), density functional theory (DFT) and atoms in molecules (AIM) analysis. According to the changes of the UV-Vis spectra and the oxidation and reduction potentials in cyclic voltammograms of NA in aqueous solution, it was found that hydrogen bonding occurred between NA and H2O molecules. Quantum chemistry calculations and AIM analysis further confirmed the existence of hydrogen bonding between H2O molecules and the amide group, the nitrogen atom, and hydrogen atoms on the pyridine ring of NA molecules...
May 10, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28525863/optical-nonlinearity-and-charge-transfer-analysis-of-pyrene-adsorbed-on-silver-computational-and-experimental-investigations
#12
U Reeta Felscia, Beulah J M Rajkumar, Pranitha Sankar, Reji Philip, M Briget Mary
The interaction of pyrene on silver has been investigated using both experimental and computational methods. Hyperpolarizabilities computed theoretically together with experimental nonlinear absorption from open aperture Z-scan measurements, point towards a possible use of pyrene adsorbed on silver in the rational design of NLO devices. Presence of a red shift in both simulated and experimental UV-Vis spectra confirms the adsorption on silver, which is due to the electrostatic interaction between silver and pyrene, inducing variations in the structural parameters of pyrene...
May 10, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28525862/application-of-nirs-coupled-with-pls-regression-as-a-rapid-non-destructive-alternative-method-for-quantification-of-kba-in-boswellia-sacra
#13
Ahmed Al-Harrasi, Najeeb Ur Rehman, Fazal Mabood, Muhammaed Albroumi, Liaqat Ali, Javid Hussain, Hidayat Hussain, René Csuk, Abdul Latif Khan, Tanveer Alam, Saif Alameri
In the present study, for the first time, NIR spectroscopy coupled with PLS regression as a rapid and alternative method was developed to quantify the amount of Keto-β-Boswellic Acid (KBA) in different plant parts of Boswellia sacra and the resin exudates of the trunk. NIR spectroscopy was used for the measurement of KBA standards and B. sacra samples in absorption mode in the wavelength range from 700-2500nm. PLS regression model was built from the obtained spectral data using 70% of KBA standards (training set) in the range from 0...
May 10, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28528255/molecular-structure-second-and-third-order-nonlinear-optical-properties-and-dft-studies-of-a-novel-non-centrosymmetric-chalcone-derivative-2e-3-4-fluorophenyl-1-4-1e-4-fluorophenyl-methylene-amino-phenyl-prop-2-en-1-one
#14
Shivaraj R Maidur, Parutagouda Shankaragouda Patil, Anusha Ekbote, Tze Shyang Chia, Ching Kheng Quah
In the present work, the title chalcone, (2E)-3-(4-fluorophenyl)-1-(4-{[(1E)-(4-fluorophenyl) methylene]amino}phenyl)prop-2-en-1-one (abbreviated as FAMFC), was synthesized and structurally characterized by single-crystal X-ray diffraction. The compound is crystallized in the monoclinic system with non-centrosymmetric space group P21 and hence it satisfies the essential condition for materials to exhibit second-order nonlinear optical properties. The molecular structure was further confirmed by using FT-IR and (1)H NMR spectroscopic techniques...
May 9, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28505606/a-new-azine-derivative-colorimetric-and-fluorescent-dual-channel-probe-for-cyanide-detection
#15
Bin Yu, Chun-Yu Li, Yin-Xia Sun, Hao-Ran Jia, Jian-Qiang Guo, Jing Li
A novel azine derivative colorimetric and fluorescent dual-channel probe salicylaldehyde hydrazine-3,5-dibromosalicylaldehyde (1) has been designed, synthesized and characterized. The probe 1 is confirmed to have especial selectivity and good sensitivity on detecting CN(-) via UV-vis absorption and fluorescence spectrum in aqueous solution (H2O/DMSO, 1:4, v/v). This colorimetric and fluorescent dual-channel probe response to CN(-) owed to the deprotonation process and established the mechanism by using (1)H NMR spectroscopy...
May 9, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28505605/thickness-and-optical-constants-calculation-for-chalcogenide-alkali-metal-se80te8-nacl-12-thin-film
#16
M I Abd-Elrahman, A A Abu-Sehly, Y M Bakier, M M Hafiz
Chalcogenide-alkali metal semiconducting thin films of four different thicknesses of Se80Te8(NaCl)12 are deposited from bulk by thermal evaporation technique. The crystallinity of the film improves with increasing of thickness as indicated by the recorded X-ray diffraction patterns. The transmission and reflection spectra are measured in the wavelength range of the incident photons from 250 to 2500nm. The thickness and optical constants of the films are calculated based on Swanepeol method using the interference patterns appeared in the transmission spectra...
May 9, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28494380/a-highly-sensitive-turn-on-fluorescent-chemosensor-for-recognition-of-zn-2-and-hg-2-and-applications
#17
Xu Tang, Juan Han, Yun Wang, Xu Bao, Liang Ni, Lei Wang, Longhua Li
A fluorescence probe has been designed and synthesized, and applied with a combined theoretical and experimental study. Research suggests that the probe can be used to sense Zn(2+) and Hg(2+) through selective turn-on fluorescence responses in the aqueous HEPES buffer (0.05M, pH=7.4). The limit of detection (LOD) were determined as 1.46×10(-7)M (Zn(2+)) and 2.50×10(-7)M (Hg(2+)). Moreover, based on DFT, the geometry optimizations of probe 1, [1-Hg(2+)] complex and [1-Zn(2+)] complex were carried out using the Gaussian 09 program, in which the B3LYP function was used...
May 7, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28499174/interaction-between-triethanolamine-and-singlet-or-triplet-excited-state-of-xanthene-dyes-in-aqueous-solution
#18
Shuang Li, Huiyu Zhang, Rong Lu, Anchi Yu
Triethanolamine (TEOA) has been often used as a hole-scavenger in dye-sensitized semiconductor photocatalytic systems. However, the femtosecond time-resolved kinetics of the interaction between a sensitized dye and TEOA has not been reported in literatures. Herein, we selected four commonly used xanthene dyes, such as fluorescein, dibromofluorescein, eosin Y, and erythrosine B, and studied their ultrafast fluorescence quenching dynamics in the presence of TEOA in aqueous solution, respectively, by using both femtosecond transient absorption and time-resolved fluorescence measurements...
May 6, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28500961/influence-of-polyethylene-glycol-on-the-phase-transition-of-poly-butylene-adipate-thin-films-polymorphic-control
#19
Yujing Chen, Isao Noda, Young Mee Jung
Control of the polymorphic crystals formation of poly(butylene adipate) (PBA) is crucial to tailor its performance. In the present study, we investigated the effect of polyethylene glycol (PEG) with molecular weight of 400 on the polymorphic crystal of PBA thin films using x-ray diffraction (XRD), temperature-dependent infrared-reflection absorbance spectroscopy (IRRAS) and two-dimensional correlation analysis (2DCOS). XRD and IRRAS results suggest that the PBA thin film tends to grow α-form crystal with addition of PEG at room temperature...
May 5, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28499175/vibrational-spectroscopic-and-computational-studies-on-diisopropylammonium-bromide
#20
Shradhanjali Sahoo, T R Ravindran, Sharat Chandra, R M Sarguna, B K Das, T N Sairam, V Sivasubramanian, C Thirmal, P Murugavel
Diisopropylammonium bromide (DIPAB) can be crystallized either in an orthorhombic (P212121) or in a monoclinic (P21) structure at room temperature depending on synthesis conditions. The non-polar orthorhombic structure exhibits a subtle, irreversible transformation into the ferroelectric monoclinic-II (m-II) phase above ~421K. At a slightly higher temperature of 426K this m-II (P21) phase reversibly transforms into a disordered, paraelectric monoclinic-I (P21/m) structure. We synthesized DIPAB in the orthorhombic structure, heated it to obtain the m-II phase and carried out a systematic study of their Raman and IR spectra...
May 5, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
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