scholarly journals Structure and spectal properties of cinnamoyl pyrones and their vinylogs

2010 ◽  
Vol 8 (2) ◽  
pp. 347-355 ◽  
Author(s):  
Dmytro Tykhanov ◽  
Irina Serikova ◽  
Fedor Yaremenko ◽  
Alexander Roshal
Keyword(s):  
Quantum Chemical ◽  
Spectral Properties ◽  
Solvent Polarity ◽  
Polymethine Chain ◽  
Quantum Chemical Analysis ◽  
Polar Solvents ◽  
Trans Conformation ◽  
The Stability ◽  
The Relationship ◽  
Cinnamoyl Pyrones

AbstractThe 1H-NMR and quantum chemical analysis of the stability of tautomers of cinnamoyl pyrone derivatives and vinylogs has been studied. The relationship between the structure of the most stable tautomer and its spectral properties has been investigated. It has been determined that the tautomer of highest stability (88–100 molar %) has an α-pyrone structure and exhibits a trans-conformation in the cinnamoyl fragment. An intense fluorescence of dyes has been observed in non-polar solvents with cinnamoyl fragments having electron-donating substituents or several double bonds in the polymethine chain. A gradient in solvent polarity resulted in fluorescence quenching which permits the use of the dyes as intensometric fluorometric probes for medium polarity examination.

scholarly journals CHEMISORPTION OF ENROFLOXACIN ON RUTILE-TIO2 (110) SURFACE: A THEORETICAL INVESTIGATION

2019 ◽  
Vol 57 (4) ◽  
pp. 449
Author(s):  
Trung Tien Nguyen ◽  
Tri Ngoc Nguyen ◽  
Dai Quoc Ho
Keyword(s):  
Hydrogen Bond ◽  
Chemical Analysis ◽  
Dft Calculations ◽  
Quantum Chemical ◽  
Adsorption Process ◽  
Stable Configuration ◽  
Quantum Chemical Analysis ◽  
Rutile Tio2 ◽  
The Stability

We investigated the adsorption of enrofloxacin (ENR) antibiotic on rutile-TiO2 (r-TiO2­) (110) surface using DFT calculations. Stable configurations of the adsorption of ENR on r-TiO2 (110) were observed. The origin and role of interactions in stablizing the configurations are thoroughly analyzed using NBO and AIM analyses. Obtained results indicate that the adsorption process is characterized as a strong chemisorption with an associated energy of ca. -35.1 kcal.mol-1 for the most stable configuration. Quantum chemical analysis shows that the stability of configurations is mainly determined by >C=O∙∙∙Ti5f electrostatic interaction along with supplement of H∙∙∙Ob hydrogen bond.

The stability of the pheromones of xylophagous insects to environmental factors: An evaluation by quantum chemical analysis

BIOPHYSICS ◽  
2017 ◽  
Vol 62 (4) ◽  
pp. 532-538 ◽  
Author(s):  
P. V. Artyushenko ◽  
F. N. Tomilin ◽  
A. A. Kuzubov ◽  
S. G. Ovchinnikov ◽  
P. E. Tsikalova ◽  
...  
Keyword(s):  
Environmental Factors ◽  
Chemical Analysis ◽  
Quantum Chemical ◽  
Quantum Chemical Analysis ◽  
The Stability ◽  
Xylophagous Insects

scholarly journals SYNTHESIS AND STUDY OF SPECTRAL PROPERTIES OF AMINO ACIDS – BODIPY CONJUGATES

2020 ◽  
Vol 63 (5) ◽  
pp. 4-11
Author(s):  
Ksenia V. N. Ksenofontova ◽  
Alexander A. Ksenofontov ◽  
Ilya A. Khodov ◽  
Evgeniy V. N. Rumyantsev
Keyword(s):  
Amino Acids ◽  
Quantum Chemical ◽  
Spectral Properties ◽  
Stoichiometric Composition ◽  
Emission Spectra ◽  
Resonance Spectroscopy ◽  
Buffer Solution ◽  
Quantum Chemical Analysis ◽  
One Pot ◽  
Absorption And Emission

The present work describes direct one-pot synthesis of the two novel amino acids – boron-dipyrromethene (BODIPY) conjugates with histidine and tyrosine residues bound to fluorophore via amino group. The synthesized compounds were fully characterized by means of 1H and 11B nuclear magnetic resonance spectroscopy, infrared spectroscopy, time-of-flight mass spectrometry with matrix-activated laser desorption / ionization. All the data are in accordance with the proposed structures. The amino acids – BODIPY conjugates under study were investigated by means of absorbance and fluorescence spectroscopy. Absorption and emission spectra of the compounds in dimethyl sulfoxide (DMSO) – buffer solution (BS) mixture (1:1) were obtained. Moreover, a number of photophysical characteristics of the conjugates, namely: relative fluorescence quantum yield, molar extinction coefficient, relative fluorescence lifetime, radiative and non-radiative rate constants were calulated. 3D fluorescence spectra of the compounds in DMSO – BS mixture (1:1) were obtained. Absorption and emission titration of the compounds was carried out. The results of the titration allowed us to confirm additionally a stoichiometric composition of the conjugates. Quantum chemical analysis of structural and spectral properties of the compounds in a ground state was carried out. The results of quantum chemical calculations gave an insight to a nature of the BODIPY – amino acid interactions in the conjugates. Besides, the synthesized amino acids – BODIPY conjugates are found to be highly soluble in polar solvents. Thus, a range of unique properties of the objects of the present research enables us to use them for visualization of bioactive macromolecules as well as biochemical processes in living cells.

scholarly journals Isomerization and Properties of Isomers of Carbocyanine Dyes

Sci ◽  
2019 ◽  
Vol 1 (1) ◽  
pp. 19 ◽  
Author(s):  
Pavel Pronkin ◽  
Alexander Tatikolov
Keyword(s):  
Trans Isomer ◽  
Phenyl Ring ◽  
Spectral Properties ◽  
Information Storage ◽  
Polymethine Chain ◽  
Trans Isomers ◽  
Trans Form ◽  
Polar Solvents ◽  
Carbocyanine Dyes ◽  
Nonpolar Solvents

One of the important features of polymethine (cyanine) dyes is isomerization about one of C–C bonds of the polymethine chain. In this review, spectral properties of the isomers, photoisomer-ization and thermal back isomerization of carbocyanine dyes, mostly meso-substituted carbocy-anine dyes, are considered. meso-Alkyl-substituted thiacarbocyanine dyes are present in polar solvents mainly as cis isomers and, hence, exhibit no photoisomerization, whereas in nonpolar solvents, in which the dyes are in the trans form, photoisomerization takes place. In contrast, the meso-substituted dyes 3,3′-dimethyl-9-phenylthiacarbocyanine and 3,3′-diethyl-9-(2-hydroxy-4-methoxyphenyl)thiacarbocyanine occur as trans isomers and exhibit photoisomerization in both polar and nonpolar solvents. The behavior of these dyes may be ex-plained by the fact that the phenyl ring of the substituent in their molecules can be twisted at some angle, removing the substituent from the plane of the molecule and reducing its steric ef-fect on the conformation of the trans isomer. In some cases, photoisomerization of cis isomers of meso-substituted carbocyanine dyes is also observed (for some meso-alkyl-substituted dyes com-plexed with DNA and chondroitin-4-sulfate; for 3,3′-diethyl-9-methoxythiacarbocyanine in moderate polarity solvents). The cycle photoisomerization–thermal back isomerization of cya-nine dyes can be used in various systems of information storage and deserves further investiga-tion using modern research methods.

An Experimental Investigation on Thermal Conductivity and Viscosity of Graphene doped CNTs /TiO2 Nanofluid

2020 ◽  
Vol 17 (3) ◽  
Author(s):  
A.M. Zetty Akhtar ◽  
M.M. Rahman ◽  
K. Kadirgama ◽  
M.A. Maleque
Keyword(s):  
Thermal Conductivity ◽  
Zeta Potential ◽  
Base Fluid ◽  
Minimum Quantity Lubrication ◽  
Cutting Fluid ◽  
Cutting Zone ◽  
Observation Method ◽  
The Stability ◽  
The Relationship ◽  
Zeta Potential Analysis

This paper presents the findings of the stability, thermal conductivity and viscosity of CNTs (doped with 10 wt% graphene)- TiO2 hybrid nanofluids under various concentrations. While the usage of cutting fluid in machining operation is necessary for removing the heat generated at the cutting zone, the excessive use of it could lead to environmental and health issue to the operators. Therefore, the minimum quantity lubrication (MQL) to replace the conventional flooding was introduced. The MQL method minimises the usage of cutting fluid as a step to achieve a cleaner environment and sustainable machining. However, the low thermal conductivity of the base fluid in the MQL system caused the insufficient removal of heat generated in the cutting zone. Addition of nanoparticles to the base fluid was then introduced to enhance the performance of cutting fluids. The ethylene glycol used as the base fluid, titanium dioxide (TiO2) and carbon nanotubes (CNTs) nanoparticle mixed to produce nanofluids with concentrations of 0.02 to 0.1 wt.% with an interval of 0.02 wt%. The mixing ratio of TiO2: CNTs was 90:10 and ratio of SDBS (surfactant): CNTs was 10:1. The stability of nanofluid checked using observation method and zeta potential analysis. The thermal conductivity and viscosity of suspension were measured at a temperature range between 30˚C to 70˚C (with increment of 10˚C) to determine the relationship between concentration and temperature on nanofluid’s thermal physical properties. Based on the results obtained, zeta potential value for nanofluid range from -50 to -70 mV indicates a good stability of the suspension. Thermal conductivity of nanofluid increases as an increase of temperature and enhancement ratio is within the range of 1.51 to 4.53 compared to the base fluid. Meanwhile, the viscosity of nanofluid shows decrements with an increase of the temperature remarks significant advantage in pumping power. The developed nanofluid in this study found to be stable with enhanced thermal conductivity and decrease in viscosity, which at once make it possible to be use as nanolubricant in machining operation.

A FORECAST OF PRODUCTIVE LONGEVITY OF HOLSTEIN COWS BY INDIRECT SIGNS

2020 ◽  
Author(s):  
З.С. САНОВА
Keyword(s):  
Correlation Coefficient ◽  
Aging Process ◽  
Direct Relationship ◽  
Stability Index ◽  
Age At First Calving ◽  
Group I ◽  
Predicted Values ◽  
The Stability ◽  
Relationship Of ◽  
The Relationship

В статье представлены материалы о взаимосвязи продолжительности продуктивного использования коров с характеристикой устойчивости к деградации, с возрастом отела и удоем. В исследованной, разнородной по происхождению, группе животных для прогноза продуктивного периода коров, обусловленного устойчивостью к деградации и возрастом первого отела, пригодно уравнение регрессии, аргументами в котором являются индекс устойчивости, возраст первого отела в первой и второй степенях. Коэффициент корреляции межу предсказанными значениями продуктивного периода и его фактическими величинами в I группе составляет 0,502, во II - 0,604. При этом крайние варианты прогнозируются со статистическими ошибками 5 мес при оценке индекса устойчивости по 2 лактациям и 4,1 мес по 3, а средние варианты, соответственно, 1,6 и 1,51 мес. Индекс устойчивости к процессу старения является важной характеристикой биологических особенностей коров, определяющий их продуктивное долголетие. Его оценка по первым 2 и 3 лактациям имеет прямолинейную связь с продуктивным периодом (r=0,4109 и r=0,5270), соответственно. Зависимость продуктивного периода от возраста первого отела криволинейная — с увеличением возраста первого отела сокращается срок продуктивного использования, при возрасте первого отела более 1400 дней срок продуктивного использования колеблется от 1,33 до 1,41 лактации. Коэффициент корреляции между этими характеристиками коров составляет - 0,2164 в I и - 0,2620 во II группах. The article presents materials about the relationship of the duration of productive use of cows with the characteristic of resistance to degradation, with the age of calving and milk yield. In the studied group of animals, which is heterogeneous in origin, the regression equation is suitable for predicting the productive period of cows due to resistance to degradation and the age of the first calving, the arguments of which are the stability index, the age of the first calving in the first and second degrees. The correlation coefficient between the predicted values of the productive period and its actual values in group I is 0.502, in group II - 0.604. At the same time, the extreme variants are predicted with statistical errors of 5 months when evaluating the stability index for 2 lactations and 4.1 months for 3, and the average variants, respectively, are 1.6 and 1.51 months. The index of resistance to the aging process is an important characteristic of the biological characteristics of cows, which determines their productive longevity. Its estimate for the first 2 and 3 lactations has a direct relationship with the productive period (r=0.4109 and r=0.5270), respectively. The dependence of the productive period age at first calving curvilinear with increasing age at first calving reduces the time to productive use, while age at first calving of more than 1400 days, the period of productive use ranges from 1.33 to 1.41 lactation. The correlation coefficient between these characteristics of cows is-0.2164 in I and-0.2620 in II groups.

Substantiation the machine with a basket for the application of mineral fertilizers and other bulk materials with the upper arrangement of the feeding device

2019 ◽  
pp. 37-43
Author(s):  
Fesenko, H.
Keyword(s):  
Fat Body ◽  
Mineral Fertilizer ◽  
The Body ◽  
Mineral Fertilizers ◽  
Analytical Mechanics ◽  
Bulk Materials ◽  
The Stability ◽  
Working Bodies ◽  
The Relationship ◽  
Stable Flow

Purpose. Increasing the uniformity of distribution of mineral fertilizers and other bulk materials due to the stability of their feed from the body to the spreading working bodies using the top feeder. Methods. The following methods are used to achieve this aim: the method of comparing the differences between individual groups of fertilizers, the method of analyzing the properties of a new technical system, the method of functional inventiveness, and the methods of theoretical and analytical mechanics. Results. The traction body of the conveyor of the upper feed of the body fat body machine for mineral fertilizers and other bulk materials was substantiated and the relationship between the height of its scrapers and the distance between them was established, as well as the nature of the mineral fertilizer pressure on the curvilinear wall of the body. In addition, the design of the advanced body fertilizer spreader is justified, which ensures a stable flow of fertilizers from the body due to the improvement of the top feeder. Conclusions. Because of the conducted researches, the advantages of machines equipped with top feeder are found. They create the conditions for the forced feeding mineral fertilizers and other loose materials from the container to the distribution bodies, which is a prerequisite for their evenness on the surface. With this, the imperfection of known machines with the top feeder constrains their introduction into agricultural production. On this account, a more thoroughly constructed solution of the body feeder of the top feed is substantiated, in which the conveyor provides a stable supply of fertilizers from the body with reduced energy consumption during operation. Keywords: analysis, feed, upper device, conveyor, stability, fertilizers, flow ability, body.

FINANCIAL CRISES AND THE PUBLICATION OF THE FINANCIAL STATEMENTS OF BANKS IN SPAIN, 1844–1868

2004 ◽  
Vol 31 (2) ◽  
pp. 1-26 ◽  
Author(s):  
Mercedes Bernal Lloréns
Keyword(s):  
19Th Century ◽  
Financial Reporting ◽  
Economic Performance ◽  
Financial Crises ◽  
Limited Liability ◽  
Financial Statements ◽  
Early Response ◽  
Banking Regulations ◽  
The Stability ◽  
The Relationship

Financial crises have had a decisive influence on banking regulations in Spain. During the mid-19th century the publication of the financial statements of banks was considered key to the stability of the financial system. All new joint stock banking companies were to publish their statements in the Madrid Gazette in return for the privilege of limited liability. Similar obligations were placed on issuing banks. The copious publication of financial statements coincided with a period of financial prosperity. However, the crises that followed from 1864 to 1868 led to a reduction in the official publication of statements. This paper is concerned with an early response to crises in financial reporting. The study focuses on the relationship between the publication of accounting statements by banks and the GDP in Spain during the mid-19th century. The results suggest that the frequency of publication of financial statements may be an indicator of economic performance.

scholarly journals Local Spectral Properties Under Conjugations

2021 ◽  
Vol 18 (3) ◽  
Author(s):  
Pietro Aiena ◽  
Fabio Burderi ◽  
Salvatore Triolo
Keyword(s):  
Hilbert Space ◽  
Spectral Properties ◽  
Operator Matrices ◽  
Weyl Type Theorems ◽  
Triangular Operator ◽  
Analytic Core ◽  
Complex Symmetric ◽  
Symmetric Operators ◽  
The Relationship

AbstractIn this paper, we study some local spectral properties of operators having form JTJ, where J is a conjugation on a Hilbert space H and $$T\in L(H)$$ T ∈ L ( H ) . We also study the relationship between the quasi-nilpotent part of the adjoint $$T^*$$ T ∗ and the analytic core K(T) in the case of decomposable complex symmetric operators. In the last part we consider Weyl type theorems for triangular operator matrices for which one of the entries has form JTJ, or has form $$JT^*J$$ J T ∗ J . The theory is exemplified in some concrete cases.

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