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Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy

journal
https://www.readbyqxmd.com/read/28622543/quantitative-analysis-of-anti-inflammatory-drugs-using-ftir-atr-spectrometry
#1
Sonia T Hassib, Ghaneya S Hassan, Asmaa A El-Zaher, Marwa A Fouad, Enas A Taha
Four simple, accurate, sensitive and economic Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopic (ATR-FTIR) methods have been developed for the quantitative estimation of some non-steroidal anti-inflammatory drugs. The first method involves the determination of Etodolac by direct measurement of the absorbance at 1716cm(-1). In the second method, the second derivative of the IR spectra of Tolfenamic acid and its reported degradation product (2-chlorobenzoic acid) was used and the amplitudes were measured at 1084...
June 13, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28614751/molecular-spectroscopic-and-thermodynamic-studies-on-the-interaction-of-anti-platelet-drug-ticlopidine-with-calf-thymus-dna
#2
Shumaila Afrin, Yusra Rahman, Tarique Sarwar, Mohammed Amir Husain, Abad Ali, Shamsuzzaman, Mohammad Tabish
Ticlopidine is an anti-platelet drug which belongs to the thienopyridine structural family and exerts its effect by functioning as an ADP receptor inhibitor. Ticlopidine inhibits the expression of TarO gene in S. aureus and may provide protection against MRSA. Groove binding agents are known to disrupt the transcription factor DNA complex and consequently inhibit gene expression. Understanding the mechanism of interaction of ticlopidine with DNA can prove useful in the development of a rational drug designing system...
June 11, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28605686/solid-state-cocrystal-formation-between-acyclovir-and-fumaric-acid-terahertz-and-raman-vibrational-spectroscopic-studies
#3
Qiang Cai, Jiadan Xue, Qiqi Wang, Yong Du
The vibrational spectra of solid-state acyclovir, fumaric acid and their cocrystal have been investigated by using terahertz time-domain spectroscopy (THz-TDS) and Raman spectroscopy at room temperature. In experimental THz spectra, the cocrystal has absorption peaks in 0.65, 0.94 and 1.10THz respectively, while the raw materials are absolutely different in this region. Raman spectra also show similar results about differences between the cocrystal and raw materials. Density functional theory (DFT) was performed to simulate vibrational modes of different theoretical forms between acyclovir and fumaric acid...
June 9, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28622544/conformational-transition-of-%C3%AE%C2%BA-casein-in-micellar-environment-insight-from-the-tryptophan-fluorescence
#4
Smruti Mishra, Geetanjali Meher, Hirak Chakraborty
Intrinsically disordered proteins (IDPs) are under intense analysis due to their structural flexibility and importance in biological functions. Minuscule modulation in the microenvironment induces significant conformational changes in IDPs, and these non-native conformations of the IDPs often induce aggregation and cause cell death. Changes in the membrane composition often change the microenvironment, which promote conformational change and aggregation of IDPs. κ-Casein, an important milk protein, belongs to the class of IDPs containing net negative charges...
June 8, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28601038/investigation-on-intermolecular-interaction-between-berberine-and-%C3%AE-cyclodextrin-by-2d-uv-vis-asynchronous-spectra
#5
Anqi He, Xiaoyan Kang, Yizhuang Xu, Isao Noda, Yukihiro Ozaki, Jinguang Wu
The interaction between berberine chloride and β-cyclodextrin (β-CyD) is investigated via 2D asynchronous UV-Vis spectrum. The occurrence of cross peaks around (420nm, 420nm) in 2D asynchronous spectrum reveals that specific intermolecular interaction indeed exists between berberine chloride and β-CyD. In spite of the difficulty caused by overlapping of cross peaks, we manage to confirm that the 420nm band of berberine undergoes a red-shift, and its bandwidth decreases under the interaction with β-CyD. The red-shift of the 420nm band that can be assigned to n-π* transition indicates the environment of berberine becomes more hydrophobic...
June 7, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28623840/on-the-spectral-properties-of-methyl-and-methoxy-derivatives-of-1-3-diphenyl-1h-pyrazolo-3-4-b-quinoxalines-experiment-and-dft-tddft-calculations
#6
P Gąsiorski, M Matusiewicz, E Gondek, T Uchacz, K Wojtasik, A Danel, Ya Shchur, A V Kityk
Paper reports the synthesis and spectroscopic studies of two novel 1,3-diphenyl pyrazoloquinoxaline (PQX) derivatives with 6-substituted methyl (MePQX) or methoxy (MeOPQX) side groups. The optical absorption and fluorescence emission spectra are recorded in solvents of different polarity. Other photophysical constants, such as the fluorescence lifetime and quantum yield, radiationless and radiative rate constants, electronic transition dipole moments, give complete characterization of MePQX and MeOPQX dyes as materials for potential luminescence or electroluminescence applications...
June 6, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28622542/on-the-mechanism-of-non-radiative-decay-of-blue-fluorescent-protein-chromophore-new-insight-from-the-excited-state-molecular-dynamics-simulations-and-potential-energy-calculations
#7
Li Zhao, Jian-Yong Liu, Pan-Wang Zhou
A detailed theoretical investigation based on the ab initio on-the-fly surface hopping dynamics simulations and potential energy surfaces calculations has been performed to unveil the mechanism of the photoinduced non-adiabatic relaxation process of the isolated blue fluorescent protein (BFP) chromophore in gas phase. The data analysis presents that the dominant reaction coordinate of the BFP chromophore is driven by a rotation motion around the CC double bridging bond, which is in remarkable difference with a previous result which supports a Hula-Twist rotation pattern...
June 6, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28614753/detection-of-hydrogen-peroxide-and-glucose-by-using-tb2-moo4-3-nanoplates-as-peroxidase-mimics
#8
Mehdi Rahimi-Nasrabadi, Farhang Mizani, Morteza Hosseini, Amir Homayoun Keihan, Mohammad Reza Ganjali
Tb2(MoO4)3 nanostructures are demonstrated for the first time to have an intrinsic peroxidase-like activity. Tb2(MoO4)3 nanoplates could efficiently catalyse the oxidation of 3,3',5,5'-tetramethylbenzidine (TMB) to generate a blue dye (with an absorbance maximum at 652nm) in the presence of H2O2. Based on the highly efficient catalytic of Tb2(MoO4)3 nanoplates, a novel system for optical determination of H2O2 and glucose was successfully established under optimized conditions. The assay had 0.0.08μM and 0...
June 6, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28614750/2d-cos-of-in-situ-%C3%AE-raman-and-in-situ-ir-spectra-for-structure-evolution-characterisation-of-nep-deposited-cobalt-oxide-catalyst-during-n-nonane-combustion
#9
Damian K Chlebda, Przemysław J Jodłowski, Roman J Jędrzejczyk, Joanna Łojewska
New catalytic systems are still in development to meet the challenge of regulations concerning the emission of volatile organic compounds (VOCs). This is because such compounds have a significant impact on air quality and some of them are toxic to the environment and human beings. The catalytic combustion process of VOCs over non-noble metal catalysts is of great interest to researchers. The high conversion parameters and cost effective preparation makes them a valuable alternative to monoliths and noble metal catalysts...
June 6, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28605687/anesthetic-dependent-changes-in-the-chain-melting-phase-transition-of-dppg-liposomes-studied-using-near-infrared-spectroscopy-supported-by-pca
#10
Marta Kuć, Katarzyna Cieślik-Boczula, Maria Rospenk
The effect of inhalation anesthetics (enflurane, isoflurane, sevoflurane or halothane) on the lipid chain-melting phase transition of negatively charged phospholipid membranes was studied using near-infrared (NIR) spectroscopy supported by Principal Component Analysis (PCA). NIR spectra of anesthetics-mixed dipalmitoylphosphatidylglycerol (DPPG) membranes were recorded in a range of the first overtone of the symmetric and antisymmetric stretching vibrations of CH2 groups of lipid aliphatic chains as a function of increasing temperature...
June 6, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28601548/comparative-study-between-different-simple-methods-manipulating-ratio-spectra-for-the-analysis-of-alogliptin-and-metformin-co-formulated-with-highly-different-concentrations
#11
Wafaa A Zaghary, Shereen Mowaka, Mostafa A Hassan, Bassam M Ayoub
Different simple spectrophotometric methods were developed for simultaneous determination of alogliptin and metformin manipulating their ratio spectra with successful application on recently approved combination, Kazano® tablets. Spiking was implemented to detect alogliptin in spite of its low contribution in the pharmaceutical formulation as low quantity in comparison to metformin. Linearity was acceptable over the concentration range of 2.5-25.0μg/mL and 2.5-15.0μg/mL for alogliptin and metformin, respectively using derivative ratio, ratio subtraction coupled with extended ratio subtraction and spectrum subtraction coupled with constant multiplication...
June 6, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28600993/robust-sensitive-and-facile-method-for-detection-of-f-cn-and-ac-anions
#12
P Madhusudhana Reddy, Shih-Rong Hsieh, Jem-Kun Chen, Chi-Jung Chang, Jing-Yuan Kang, Chih-Hsien Chen
Sensing of F(-), CN(-) and Ac(-) is important from the viewpoint of both medically and environmentally. Particularly, sensing of the anions in 100% water by a colorimetric chemical sensor is a highly difficult task as water molecules interfere the sensing mechanism. In this regard, sensor R1, having azo and nitrophenyl groups as signaling units and thiourea as a binding site was prepared. This sensor exclusively detected CN(-) ion over other testing anions in 30% aq. DMSO solution by exhibiting distinct spectral and visual color changes...
June 6, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28600992/a-novel-polydentate-ligand-chromophore-for-simultaneously-colorimetric-detection-of-trace-ag-and-fe3
#13
Zhengquan Yan, Qi Zhao, Meijun Wen, Lei Hu, Xuezhong Zhang, Jinmao You
A novel polydentate ligand chromophore, 3,6-di-(N-ethyl-N-ethoxyl phenylazo) acridine (EEPA), was identified and synthesized. After its structure was characterized by FTIR, (1)H NMR, mass spectra and element analyses, it was noted to find that there was a simultaneously colorimetric response to Ag(+) and Fe(3+) accompanying with different color changes, i.e., from brown to light purple for Ag(+) and further to purple-red for Fe(3+), respectively. Their different action mechanisms, a 1:2 complex mode for EEPA-Ag(+) and 1:1 for EEPA-Fe(3+), were investigated and confirmed by means of Job's plot and theoretical calculation...
June 6, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28601040/spectroscopic-parameters-of-the-low-lying-electronic-states-and-laser-cooling-feasibility-of-nh-cation-and-nh-anion
#14
Qing-Qing Zhang, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma, Wen-Wang Liu
The potential energy curves and transition dipole moments of 1(2)Σ(+), 2(2)Σ(+), 1(2)Π and 2(2)Π states of NH(+) cation and NH(-) anion are calculated by using multi-reference configuration interaction method and large all-electron basis sets. Based on the obtained potential energy curves, the rotational and vibrational energy levels of the states are obtained by solving the Schrödinger equation of nuclear movement. The calculated spectroscopic parameters for NH(+) cation and NH(-) anion are in good agreement with available theoretical and experimental results...
June 3, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28600991/measurements-of-new-absorption-lines-of-acetylene-at-1-53%C3%AE-m-using-a-tunable-diode-laser-absorption-spectrometer
#15
Ningwu Liu, Hao Deng, Tianbo He, Yu Liu, Lei Zhang, Jingsong Li
A new investigation of acetylene absorption lines between 6526.5 and 6531.5cm(-1) spectral region was performed by using a long-path absorption cell based tunable diode laser absorption spectrometer. The multi-spectrum fitting procedure has been applied to these intensive absorption lines of acetylene within the spectral range of particular interest to recover the line parameters. Line intensities and line positions of total 42 lines of acetylene were reported, including 22 new lines precisely identified for the first time...
June 2, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28601039/mrci-study-of-the-spectroscopic-parameters-and-transition-properties-of-the-36-low-lying-electronic-states-of-the-b2-molecule
#16
Wei Xing, Deheng Shi, Jinfeng Sun, Zunlue Zhu
This paper studied the spectroscopic and transition properties of 36 low-lying states, which came from the first two dissociation limits of B2 molecule. The potential energy curves were calculated with the complete active space self-consistent field (CASSCF) method, which was followed by the internally contracted multireference configuration interaction (icMRCI) plus Davidson modification (icMRCI+Q) approach. Of these 36 states, the 2(5)Σu(-), 1(5)Σu(+), 2(5)Πu, and 1(5)Δu states were repulsive; the B(3)Δu, E(3)Σu(+), f(1)Σu(-), g(1)Πg, 2(3)Πu, 3(3)Σg(-), 3(3)Πu, 1(5)Πg, and 3(3)Σu(+) states had double wells; the B(3)Δu, E(3)Σu(+), G(3)Σu(+), f(1)Σu(-), g(1)Πg, 3(3)Σg(-), 2(3)Πu, 3(3)Πu, 1(5)Πg, 2(5)Πg, 2(5)Σg(-), and 3(3)Σu(+) states had one barrier; the 2(5)Σg(-) state and the second wells of B(3)Δu, E(3)Σu(+), 1(5)Πg, f(1)Σu(-), g(1)Πg, and 2(3)Πu states were weakly bound; and the 2(5)Σg(-) state had no vibrational levels...
June 1, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28633073/aggregation-of-n-n-diallylurea-and-n-n-diallylthiourea-in-solutions
#17
REVIEW
Maria Rospenk, Monika Obrzud, Aleksander Koll
Joint studies by IR spectroscopy, dipole moments, average molecular weight measurements and DFT calculations on the self-aggregation of N,N'-diallylureas and N,N'-diallylthioureas in solvents of different polarities were performed. Simultaneous uses of all these methods are required for better understanding the mechanism of aggregation and the effects of different polarity of solvents. In this study also the measurements of IR spectra in polarized light were additionally performed, which gives information on arrangement of aggregates in liquid crystal matrix-built of 4-CN biphenyl derivative...
May 31, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28599237/surface-enhanced-raman-spectroscopy-study-on-the-structure-changes-of-4-mercaptophenylboronic-acid-under-different-ph-conditions
#18
REVIEW
Hongyang Su, Yue Wang, Zhi Yu, Yawen Liu, Xiaolei Zhang, Xiaolei Wang, Huimin Sui, Chengbin Sun, Bing Zhao
4-Mercaptophenylboronic Acid (4-MPBA) plays pivotal role in various fields. The orientation and existing form of the 4-MPBA strongly depend on the pH value of the media. The general aim of this work is to obtain information about the structure changes of 4-MPBA absorbed on Ag nanoparticles in different pH environment. Surface-enhanced Raman spectroscopy (SERS) technique is a simple and rapid method to study adsorption phenomena at molecule level. The investigation is done by means of SERS. In order to interpret the experimental information, a series of SERS spectra is carried out...
May 31, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28599235/a-digital-image-method-of-spot-tests-for-determination-of-copper-in-sugar-cane-spirits
#19
Kenia Dias Pessoa, Willian Toito Suarez, Marina Ferreira Dos Reis, Mathews de Oliveira Krambeck Franco, Renata Pereira Lopes Moreira, Vagner Bezerra Dos Santos
In this work the development and validation of analytical methodology for determination of copper in sugarcane spirit samples is carried out. The digital image based (DIB) method was applied along with spot test from the colorimetric reaction employing the RGB color model. For the determination of copper concentration, it was used the cuprizone - a bidentate organic reagent - which forms with copper a blue chelate in an alkaline medium. A linear calibration curve over the concentration range from 0.75 to 5...
May 31, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28595155/multielectron-dissociative-ionization-of-methane-and-formaldehyde-molecules-with-optimally-tailored-intense-femtosecond-laser-pulses
#20
E Irani, A Anvari, R Sadighi-Bonabi, M Monfared
The multielectron dissociative ionization of CH4 and CH2O molecules has been investigated using optimum convolution of different dual tailored short laser pulses. Based on three dimensional molecular dynamics simulations and TDDFT approach, the dissociation probability is enhanced by designing the dual chirped-chirped laser pulses and chirped-ordinary laser pulses for formaldehyde molecule. However, it is interesting to notice that the sensitivity of enhanced dissociation probability into different tailored laser pulses is not significant for methane molecule...
May 31, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
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