Chemical science transactions最新文献_第8页

Binding Studies of Ruthenium(II) Polypyridyl Complexes with Quinones in Triton X-100 钌(II)多吡啶配合物与醌类化合物在Triton X-100中的结合研究

Chemical science transactions Pub Date : 2018-10-07 DOI: 10.7598/cst2018.1540

T. S. Celin, G. Raj

引用次数: 1

QSRR Study of Linear Retention Indices for Volatile Compounds using Statistical Methods 用统计方法研究挥发性化合物线性保留指数的QSRR

Chemical science transactions Pub Date : 2018-10-07 DOI: 10.7598/cst2018.1501

A. Belhassan, Samir CHTITA, T. Lakhlifi, M. Bouachrine

{"title":"QSRR Study of Linear Retention Indices for Volatile Compounds using Statistical Methods","authors":"A. Belhassan, Samir CHTITA, T. Lakhlifi, M. Bouachrine","doi":"10.7598/cst2018.1501","DOIUrl":"https://doi.org/10.7598/cst2018.1501","url":null,"abstract":": ACD/ChemSketch, MarvinSketch and ChemOffice programs were used to calculate several molecular descriptors of 138 volatile compounds (32 hydrocarbons, 29 ketones, 28 aldehydes, 23 alcohols, 7 carboxylic acids, 6 halogenated compounds, 4 furans, 2 pyrazines, 1 ester, 1 sulphur compounds, 1 pyridine, 1 amine and three other compounds). The best descriptors were selected to establish the quantitative structure retention relationship (QSRR) of linear retention indices of volatile compounds using multiple linear regressions (MLR), multiple non-linear regressions (MNLR) and artificial neural network (ANN) methods. We propose quantitative models according to these analyses. The models were used to predict the linear retention indices of the test set compounds and agreement between the experimental and predicted values was verified. The descriptors showed by QSRR study were used for study and designing of new compounds. The statistical results indicate that the predicted values are in good agreement with the experimental results. To validate the predictive power of the resulting models, external validation multiple correlation coefficient was calculated and has both in addition to a performance prediction power, a favorable estimation of stability.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":"49 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84084367","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 3

Bio-Mimetic Catalase-like Activity, Corrosion Inhibition, Antibacterial, DFT and Spectroscopic Characterization of Mixed Ligand Complexes of 1,10-Phenanthroline with Dibasic Benzoin Schiff Base Ligand 1,10-邻菲罗啉与二碱型苯并苯甲酸席夫碱混合配体配合物的仿生过氧化氢酶活性、缓蚀、抗菌、DFT和光谱表征

Chemical science transactions Pub Date : 2018-10-07 DOI: 10.7598/cst2018.1519

S. Shukla, P. Gaur, Preeti Vaidya, B. Chaurasia, Sangeeta Jhariya

{"title":"Bio-Mimetic Catalase-like Activity, Corrosion Inhibition, Antibacterial, DFT and Spectroscopic Characterization of Mixed Ligand Complexes of 1,10-Phenanthroline with Dibasic Benzoin Schiff Base Ligand","authors":"S. Shukla, P. Gaur, Preeti Vaidya, B. Chaurasia, Sangeeta Jhariya","doi":"10.7598/cst2018.1519","DOIUrl":"https://doi.org/10.7598/cst2018.1519","url":null,"abstract":"Four novel mix ligand complexes of manganese(II), iron(III), cobalt(II) and nickel(II) with dibasic tetra dentate Schiff base ligand BENZOEN and 1, 10-phenanthroline have been synthesized with the general composition of [M(BENZOEN)(1,10-phen)], where M = Mn(II), Co(II), Ni(II) and [Fe(BENZOEN)(1,10-phen)]Cl. The synthesized ligand and complexes were characterized on the basis of elemental analysis, molar conductance, magnetic susceptibility, ESIMS spectrometry, electronic spectra, FT-IR, H NMR and C NMR spectroscopy. Theoretical computation and combined experimental theoretical characterization were carrying out by Gaussian 09 software package using density functional theory (DFT) method to confirm the geometry of the investigated compounds. Additionally, molecular electrostatic potential map (MEP), HOMO, LUMO, NBO and Mullikan charge analysis were also been performed. Spectroscopic chracterization and DFT study proposed a distorted octahedral structure of complex 1-4. In vitro biomimetic catalase activity of the ligand and complexes was done by measuring amount of dioxygen evolve. Saturation kinetics of H2O2 decomposition was fitted to the Michaelis-Menten equation and Lineweaver-Burk plot. The antibacterial activity of the ligand and complexes against Escherichia coli shows complexes were found more potent than the BENZOEN. MIC of complexes shows that complex 2 is more active than other complexes even at lower concentration.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":"14 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84729582","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis and Characterization of Some Adducts of O-Hexyl Dithiocarbonates of Nickel(II) with Heterocyclic Amines 含杂环胺的镍(II)邻己基二硫代碳酸酯加合物的合成与表征

Chemical science transactions Pub Date : 2018-10-07 DOI: 10.7598/cst2018.1496

Shivangi Sharma, R. Sachar, G. D. Bajju, Vikas Sharma

引用次数: 1

Synthesis and Biological Evaluation of Urea Derivatives of Combretastatins as Anticancer Agents 复合抑癌素脲衍生物的合成及生物学评价

Chemical science transactions Pub Date : 2018-10-07 DOI: 10.7598/cst2018.1525

V. Ramesh, G. Rao, B. Chakrapani, A. Chakravarthy

引用次数: 1

Convenient Synthesis of Some Novel N3-Substituted 3, 4-Dihydropyrimidin-2(1H)-one Derivatives 新型n3 -取代3,4 -二氢嘧啶-2(1H)- 1衍生物的简便合成

Chemical science transactions Pub Date : 2018-10-07 DOI: 10.7598/cst2018.1543

R. Shastri