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Theoretical Study of benzothiazole and Its derivatives: Molecular Structure, Spectroscopic Properties, NbO, MEP and Td-dFT Analyses

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Journal of Materials Science and Chemical Engineering 2024年第3期12卷 31-50页

作者： Konaté Abdoulaye bédé affoué lucie Ouattara Lamoussa Koné Soleymane bamba Kafoumba Laboratory of Constitution and Reaction of Matter University Félix Houphou&#235t-Boigny Abidjan Ivory Coast department of Marine Sciences University of San-Pedro San-Pedro Ivory Coast Laboratory of Thermodynamics and Physico-Chemistry of Environment University Nangui Abrogoua Abidjan Ivory Coast

benzothiazole (bTH) and its derivatives are organic molecules with biologic actions. because of their many applications, they are produced on a massive scale and used in a number of environmental compartments. Their discharge into water produces environmental problems, exposing our environment to public health problems. A solution that can contribute to their deterioration is becoming a necessity. For this reason, a conceptual analysis of the reactivity of benzothiazole and four of its compounds was undertaken in order to investigate certain aspects of their biodegradability. A theoretical investigations of the compounds studied were conducted in the gas and water phases with the most widely used density functional theory method, becke-3-Parameter-Lee-Yang-Parr (b3LYP) with 6-31G+ (d, p) basis. Reactivity study calculated global indices of reactivity revealed that 2-SCH3_bTH is the most reactive. dipole moment values analysis reveals that 2-NH2_bTH is the most soluble in water, while the lipophilicity shows that 2-NH2_bTH is the most hydrophilic compound. Thermodynamic parameters values reflect that reactions are respectively exothermic and spontaneous. by analyzing an Electrostatic Molecular Potential (EMP) map, researchers can pinpoint reactive sites on a molecule and anticipate its reactivity. This assessment is further enhanced by incorporating global and local reactivity descriptors. Additionally, an exploration of frontier molecular orbitals offers valuable insights into the molecule’s charge transfer characteristics. Moreover, a combined examination of internal and external molecular interactions unveils hyperconjugative interactions arising from charge delocalization, as elucidated through natural bond orbital (NbO) analysis.

关键词： benzothiazole Reactivity dFT/b3LYP Stability Td-dFT

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Adsorption of Naphthol Green b on unburned carbon：2-and3-parameter linear and non-linear equilibrium modelling

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Chinese Journal of Chemical Engineering 2017年第1期25卷 37-44页

作者： lucie bartoňová lucie Ruppenthalová Michal Ritz VSb-Technical University of Ostrava Faculty of Metallurgy and Material Engineering Department of Chemistry Tr. 17. listopadu 15 708 33 Ostrava Poruba Czech Republic VSb-Technical University of Ostrava Sustainable Development of Centre ENET Tr. 17. listopadu 15 708 33 Ostrava Poruba Czech Republic VSR-Technical University of Ostrava Regional Materials Science and Technology Centre Tr. 17. listopadu 15 708 33 Ostrava Poruba. Czech Republic Institute of Geonics of the CAS Studentskd 1768 708 000strava Poruba Czech Republic

The study deals with adsorption of Naphthol Green b on two unburned carbons and the parent coal,from which the UCs have been created in a fluidised-bed power *** attention has been paid to the adsorption equilibrium modelling:experimental data has been analysed using 2-parameter(Langmuir,Freundlich) and3-parameter(Redlich-Peterson) isotherms — both linear and non-linear regressions have been used for the estimation of the isotherm *** the case of both UCs,the Langmuir isotherm model provides the worst fit,whereas 2-parameter Freundlich and 3-parameter Redlich-Peterson models are both good,from which 3-parameter Redlich-Peterson isotherm provides slightly better results(despite the penalty used for the higher number of parameters).In the case of both UCs,the linear regression of Freundlich and Redlich-Peterson models provides good results(comparable with non-linear regressions).Unlike both UCs,the best fit of the experimental data from the adsorption on the coal has been achieved by the Langmuir isotherm *** results based on the Freundlich or Redlich-Peterson model were(in this case) somewhat worse.

关键词： Adsorption Unburned carbon Naphthol Green b Isotherms Non-linear modelling Redlich-Peterson model

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Tectonic Phase Separation Applied to the Sudetic Marginal Fault Zone(NE part of the Czech Republic)

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Journal of Mountain Science 2015年第2期12卷 251-267页

作者： NOVAKOVA lucie department of Seismotectonics Institute of Rock Structure and Mechanics Academy of Sciencesv.v.i.V Holesovickach 41Prague 8Czech Republic

This study emphasizes the advantage of tectonic phase separation in determination of a tectonic evolution of complicated fault zones. The research focused on the Sudetic Marginal Fault Zone(SMFZ) –a 250 km long active fault zone with documented intraplate seismicity situated on the NE margin of the bohemian Massif(the Czech Republic). The tectonic history of the SMFZ as well as its kinematic development has been rather complicated and not quite understood. A field structural investigation was carried out in extensive surroundings of the fault zone. The fault-slip data were collected in a number of natural outcrops and quarries with the aim at establishing a robust and field-constrained model for local brittle structural evolution of the studied area. A paleostress analysis was calculated using the collected fault-slip data inversion. The T-Tecto software was utilized for semiautomatic separation of the paleostress phases. Simultaneously three methods of data separation were employed:(1) the Gauss inverse method,(2) the Visualization of Gauss object Function, and(3) the frequency analysis. Within the fault zone multiphase movements were observed on various types of faults as well as wide range of the kinematic indicators orientations. The frequency analysis confirmed the multiphase history of the SMFZ. The calculated tectonic phases were divided according to their relative age as constrained by cross cutting relationships and, where observed, multiple striations on a single fault plane and classified from the oldest to the younger. data separation and inversion usingT-Tecto software with the Gauss inverse method revealed four different stress phases which are 3 strike-slip stress regimes and one compressional regime. The strike-slip regimes are characterized by σ1 trending NW-SE(43), NNE-SSW(18), ENE-WSW(76) and the compressional one by σ1 trending W-E(26). First, compression occurred parallel to the SMFZ supposedly during the Variscan period. Second, compression at

关键词： Sudetic Marginal Fault Zone Paleostress reconstruction Active tectonics Frequency analysis

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Effect of CaO on retention of S, Cl, br, As, Mn, V, Cr, Ni, Cu, Zn,W and Pb in bottom ashes from fluidized-bed coal combustion power station

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Journal of Environmental Sciences 2014年第7期26卷 1429-1436页

作者： lucie bartonova Zdenek Klika Energy Units for Utilization of Non-Traditional Energy Sources Centre V?B-Technical University of Ostrava 708 33 Ostrava-Poruba Czech Republic Regional Material and Technology Research Centre VSB-Technical University of Ostrava 708 33 Ostrava-Poruba Czech Republic

This work was conducted to evaluate whether Ca-bearing additives used during coal combustion can also help with the retention of some other elements. This work was focused on the evaluation of bottom ashes collected during four full-scale combustion tests at an operating thermal fluidized-bed power station. bottom ashes were preferred to fly ashes for the study to avoid interference from condensation processes usually occurring in the post-combustion zone. This work focused on the behaviors of S, Cl, br, As, Mn, V, Cr, Ni, Cu,Zn, W, and Pb. Strong positive correlations with CaO content in bottom ashes were observed（for all four combustion tests） for S, As, Cl and br（R = 0.917-0.999）. Strong inverse proportionality was calculated between the contents of Pb, Zn, Ni, Cr and Mn and CaO, so these elements showed association to materials other than Ca-bearing compounds（e.g., to aluminosilicates, organic matter, etc.）. Somewhat unclear behaviors were observed for W, Cu, and V. Their correlation coefficients were evaluated as statistically ＂not significant＂, i.e., these elements were not thought to be significantly associated with CaO. It was also discovered that major enrichment of CaO in the finest bottom ash fractions could be advantageously used for simple separation of elements strongly associated with these fractions, mainly S and As, but also Cl or br. Removal of5% of the finest ash particles brings about a decrease in As concentration down to 77%-80% of its original bulk ash content, which can be conveniently used e.g., when high As content complicates further ash utilization.

关键词： Coal combustion Arsenic Chlorine bromine CaO Retention Fluidized-bed Trace elements

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A Research on the development of French Companies in Wuhan Since 1990

A Research on the Development of French Companies in Wuhan S...

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作者： lucie d’ Alberto 华中师范大学

学位级别：硕士

在全球经济发展中,中国发展迅速,独树一帜,其强大的经济市场总是吸引着全球企业纷纷来华投资。其中,法国企业在中国发展尤为引人注目,1990年是第一个法国公司在中国成立的时间,也是武汉市的起跑时间。武汉这个城市被认为是中法建交关系... 详细信息

在全球经济发展中,中国发展迅速,独树一帜,其强大的经济市场总是吸引着全球企业纷纷来华投资。其中,法国企业在中国发展尤为引人注目,1990年是第一个法国公司在中国成立的时间,也是武汉市的起跑时间。武汉这个城市被认为是中法建交关系的典范,并且吸引了越来越多的法国企业来武汉投资。我研究的是在武汉市法国企业发展的情况,并且我将回答以下的问题“为什么越来越多法国企业选择武汉市作为进入中国市场的桥头堡”?我的研究目的是为了了解武汉吸引法国公司的原因,并引导为今后在武汉成立的法国公司做好准备。我将提供一些建议,以改善法国公司在武汉市的业务情况。为了更好地了解武汉市的经济发展,我将研究中国的实际经济市场与中法建交关系的情况。我选择了从1990年到现今时期,是为了缩小我的研究范围,因为1990年是武汉市与法国建立商业关系的重要时期。本研究使用的数据是通过查找出版的官方文件、参考学术著作、报纸和观看访谈收集的资料。本文的结论是,武汉市是法国公司希望在中国发展业务的重要战略基地。凭借其优越战略地理位置和其对法国公司的友好建交政策,及其广泛的运输交通网络。武汉市是法国公司希望与中国合作的理想投资对象。我研究的在武汉市法国企业发展表明,武汉未来将成为亚洲和世界的中心之一,为法国企业提供了很多合作的机会。

关键词：中法关系武汉市法国企业中国市场

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Structures, Lipophilicity, dipole Moments, Acidity and Spectroscopic Properties of Non-Steroidal Anti-Inflammatory drugs diclofenac, bromfenac and Amfenac: A Theoretical Study

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Computational Chemistry 2019年第4期7卷 95-105页

作者： Assoma Amon benjamine bede affoué lucie Yapo Kicho denis bamba El Hadji Sawaliho Laboratoire de Chimie Organique et de Substances Naturelles Université Félix Houphou&#235 t-boigny Abidjan C&#244 te d’Ivoire

This work is a contribution of theoretical chemistry to the classification of some non-steroidal anti-inflammatory drugs (NSAIds). Indeed, research on the efficacy of NSAIds has shown that no NSAId is recognized as the most efficient anti-inflammatory drug. We have made a theoretical study of diclofenac, bromfenac and amfenac, in order to compare their efficacy from some physicochemical properties. To do this, we used the dFT and Td-dTF methods at the b3LYP/6-311+G(d, p) level theory. The lipophilicity study shows that diclofenac and bromfenac are very lipophilic. Acidity study shows that diclofenac is more acid than bromfenac and amfenac. The results from molecular orbital and the Td-dFT calculations reveal that for the three NSAIds, the lowest energy transition is due to the excitation from HOMO to LUMO. The absorption energy corresponding to H→L transition is comparable with the energy gap value. Our findings have shown that bromfenac is more reactive than amfenac, which is more reactive than diclofenac.

关键词： diclofenac bromfenac Amfenac dFT Spectroscopic Properties

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Trace metal concentrations in hairs of three bat species from an urbanized area in Germany

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Journal of Environmental Sciences 2015年第5期27卷 184-193页

作者： lucie Flache Sezin Czarnecki Rolf-Alexander düring Uwe Kierdorf Jorge A.Encarna??o Mammalian Ecology Group Department of Animal Ecology and Systematics Justus Liebig University Giessen Institute of Soil Science and Soil Conservation Justus Liebig University Giessen department of biology University of Hildesheim

Metal-contaminated soils and sediments are widespread in urbanized areas due to atmospheric deposition close to emission sources. These metals are bio-available for organisms, e.g., insects, and accumulate in food chains of insectivorous *** bats, which live in urban regions and ingest large amounts of food relative to their body mass, are at risk of being poisoned due to the accumulation of trace metals. To determine species-specific trace metal contents in bats from urban environments, hair samples were analyzed by ICP-OES. Observed trace metal concentrations were related to species-specific foraging habitat, prey spectrum and degree of synanthropy. The species studied were Pipistrellus pipistrellus, Myotis daubentonii and Nyctalus noctula. P. pipistrellus showed the highest concentrations of lead and zinc and slightly higher concentrations of cadmium than the other two species, which was related to its high degree of synanthropy with foraging habitat mostly located in cities. In contrast, N. noctula displayed the highest contents of manganese and copper. The reason might be found in its prey spectrum, as N. noctula feeds mainly on beetles that are caught in cultured areas. Trace metal concentrations determined in hair samples of M. daubentonii ranged between the values of P. pipistrellus and N. noctula, probably reflecting an intermediate level of *** correlations were observed between the concentrations of cadmium and lead and those of manganese and copper. Hair samples from bats are suitable monitoring tools to study trace metal exposure and can be used to determine differences in trace metal levels between species.

关键词： Trace metals Urban bats Foraging habitat Prey spectrum Synanthropy ICP-OES

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Effect of unburned carbon content in fly ash on the retention of 12 elements out of coal-combustion flue gas

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Journal of Environmental Sciences 2012年第9期24卷 1624-1629页

作者： lucie bartonov bohumír ech lucie Ruppenthalov Vendula Majvelderov dagmar Juchelkov Zdeněk Klika Faculty of Metallurgy and Material Engineering VSB-Technical University of OstravaTr.17.listopadu 15708 33 Ostrava-PorubaCzech Republic

The aim of this study was to evaluate whether unburned carbon particles present in fly ash can help in the retention of S, Cl, br, As, Se, Cu, Ni, Zn, Ga, Ge, Rb, and Pb out of flue gas during the coal combustion at fluidised-bed power station where the coal was combusted along with limestone. The competitive influence of 10%-25% CaO in fly ashes on the distribution of studied elements was studied as well to be clear which factor governs behaviour of studied elements. Except of S （with significant association with CaO） and Rb and Pb （with major affinity to A1203） the statistically significant and positive correlation coefficients were calculated for the relations between unburned carbon content and br （0.959）, Cl （0.957）, Cu （0.916）, Se （0.898）, Ni （0.866）, As （0.861）, Zn （0.742）, Ge （0.717）, and Ga （0.588） content. The results suggest that the unburned carbon is promising material in terms of flue gas cleaning even if contained in highly calcareous fly ashes.

关键词： unburned carbon coal combustion fluidised bed trace elements emissions retention

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Theoretical Study by density Functional Theory Method (dFT) of Stability, Tautomerism, Reactivity and Prediction of Acidity of Quinolein-4-One derivatives

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Computational Chemistry 2018年第3期6卷 57-70页

作者： affoué lucie bédé Amon benjamine Assoma Kicho denis Yapo Mamadou Guy-Richard Koné Soleymane Koné Mawa Koné boka Robert N’Guessan El-Hadji Sawaliho bamba Laboratoire de Chimie Organique Structurale Université Félix Houphou&euml t-boigny Abidjan C&ocirc te d’Ivoire Laboratoire de Thermodynamique et de Physico-Chimie du Milieu Université Nangui Abrogoua Abidjan C&ocirc te d’Ivoire

A theoretical study of the reactivity of quinoline-4-one derivatives is undertaken in order to understand the involved mechanisms. The calculations were carried out in gas phase and in N, N-dimethylformamide (dMF) solution. The density Functional Theory (dFT) with b3LYP functional associated to 6-311G (d) and 6-311+G (d) bases is used to perform these calculations. The results of the thermodynamic parameters showed that there is an equilibrium relation between the different tautomers. This equilibrium can be used to explain the failure to obtain tetrahydroquinoline from 5,8-dimethoxy-quinolin-4-one. Reactivity analysis from Frontier Molecular Orbitals theory and Fukui function calculations revealed that ketone forms are less reactive than enol ones. The methoxyl substituent decreases the acidity of the nitrogen and oxygen atoms of quinolin-4-one while the bromine increases the acidity of the same sites. These results foresee that nitrogen deprotonation in the case of the brominated compound is easier than in the case of methoxylated ones.

关键词： Quinolein-4-One Tautomers Equilibrium Constants Global descriptors dual descriptors

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Geographic variability in the alarm calls of the European ground squirrel

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Current Zoology 2020年第4期66卷 407-415页

作者： Irena SCHNEidEROA lucie Stefanska Lukas Kratochvil Prague Zoological Garden U Trojskeho zamku 3/120Praha 117100Czech Republic department of Animal Science and Food ProcGssing Faculty of Tropical AgriSciencesCzech University of Life SciencesKamycka 12916500Praha 6-SuchdolCzech Republic Nature Conservation Agency of the Czech Republic Kaplanova 1931/1Praha 1114800Czech Republic department of Ecology Faculty of ScienceCharles University in PragueVinicna 112800Praha 2Czech Republic

Geographic variability in vocalizations has been documented in many mammalian species. We examined to what extent it applies to the alarm calls of the European ground squirrel Spermophilus citellus. We recorded the calls of 82 adult individuals from 5 natural colonies in the Czech Republic and 24 adult individuals from an artificial seminatural colony located in a Czech zoo. The founders of this colony originated from 4 different natural colonies in the Czech Republic. Our results showed that there are hardly any differences in the acoustic structure of the alarm calls between male and female European ground squirrels. discriminant function analysis showed the highest degree of discriminability for the most isolated sites (54-74% of individuals classified correctly), whereas the lowest degree of discriminability was found for 2 interconnected colonies (38-40% individuals classified correctly). Individuals from the artificial seminatural colony were often classified correctly to this colony (58% classified correctly);however, the precision of the classification was comparatively relatively low, that is, many individuals from other colonies were incorrectly classified into this seminatural colony. This likely corresponds to the different origins of its founders. These findings indicate that there is a rather substantial geographic variability in the alarm calls of the European ground squirrel, and our study highlights its possible impact on conservation measures such as establishing artificial colonies or reintroductions.

关键词： artificial population intraspecies variability mammalian vocalization Rodentia Spermophilus citellus

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