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NBO Population Analysis and Electronic Calculation of Four Azopyridine Ruthenium Complexes by DFT Method

Computational Chemistry 2017年第1期5卷 51-64页

作者： N’Guessan Kouakou Nobel Kafoumba Bamba Ouattara Wawohinlin Patrice Nahossé ziao Laboratoire de Thermodynamique et de Physico-Chimie du Milieu UFR-SFA Université Nangui Abrogoua Abidjan C&ocirc te d’Ivoire

The molecular structure, the Natural Bond orbital (NBO) and the Time Dependent-DFT of both isomers cis or γ-Cl and trans or δ-Cl of RuCl2(L)2, where L stands respectively for 2-phenylazopyridine (Azpy), 2,4-dimethyl-6-[phenylazo]pyridine (Dazpy), 2-[(3,5-dimethylphenyl)azopyridine] (Mazpy) and 2-pyridylazonaphtol (Nazpy) were calculated with DFT method at B3LYP/LANL2DZ level. The prediction of the frontier orbitals (Highest Occupied Molecular Orbital or HOMO and Lowest Unoccupied Molecular Orbital or LUMO) shows that the most active complexes suitable for electronic reactions are admitted to be the trans isomers. Moreover, δ-RuCl2 (Azpy)2 is discovered to react more actively as photo-sensitizer since its energy gap is the minimum. Besides, electronic structures of all complexes through NBO calculation indicate that Ru-N bonds are made of delocalization of occupancies from lone pair orbital of N atoms to the ruthenium. Moreover, Ru was assumed to have almost the same charge regardless the structure of the azopyridine ligands in the complex indicating that the ligands provide only a steric effect that is responsible for the ruthenium’s selectivity. Concerning the transition state, NBO analysis also highlights that the transition LP(Ru) π*(N1-N2) does correspond to t2g?π*(L). This transition is assumed to correspond to Metal to Ligand Charge Transfer (MLCT) that is responsible for the photo-sensitiveness of the metallic complex. Besides, TDDFT calculation of complexes showed that δ-RuCl2(Nazpy)2 displays the largest band during the absorption. For that reason, it is admitted to be the best photosensitizer due to a large system of conjugation provided by Nazpy ligand.

关键词： Natural Bond Orbital (NBO) HOMO LUMO Azopyridine Ligand MLCT LLCT

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基于贝叶斯机器学习对中子诱发^(235)U裂变的产额-能量关系的研究

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原子能科学技术 2022年第5期56卷 937-943页

作者：乔春源裴俊琛王子澳陈永静北京大学物理学院核物理与核技术重点实验室北京100871 中国原子能科学研究院核数据重点实验室中国核数据中心北京102413

核裂变碎片产额是核能发展和核技术应用领域的重要基础数据,但在实验和理论上获得精确且完整的能量依赖的裂变产额到目前为止都非常困难。本文提出采用贝叶斯机器学习方法对所有收集到的中子诱发^(235)U裂变产额实验数据进行了数据融合... 详细信息

核裂变碎片产额是核能发展和核技术应用领域的重要基础数据,但在实验和理论上获得精确且完整的能量依赖的裂变产额到目前为止都非常困难。本文提出采用贝叶斯机器学习方法对所有收集到的中子诱发^(235)U裂变产额实验数据进行了数据融合学习和评价。基于该评价方法对关键裂变碎片的产额-能量关系进行推断,并得到了二维的碎片累积产额分布随入射中子能量的变化关系。所得的二维产额分布能合理地反映裂变模式随能量增加的演化,但目前结果的不确定度较大,有待进一步改进。

关键词：核裂变贝叶斯机器学习累积产额产额-能量关系

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Theoretical and Electrochemical Characterization of δ-RuCl₂(Nazpy)₂: Application to Oxidation of D-Glucose

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American Journal of Analytical Chemistry 2016年第1期7卷 57-66页

作者： Wawohinlin Patrice Ouattara Kafoumba Bamba Nahossé ziao Kouakou Nobel N’guessan Laboratoire de Thermodynamique et de Physico-Chimie du Milieu UFR-SFA Université Nangui-Abrogoua Abidjan Cote d’Ivoire

The heterogenized δ-RuCl2(Nazpy)2 deposited on carbon toray (CT) was studied for the first time as electrochemical catalyst. Before, it was characterized by visible-ultraviolet spectra and theoretically by TDDFT method at B3LYP/Lanl2DZ level. It displayed an MLCT t2geg → π* transition where t2geg due to the structure of Nazpy that considerably reduces energy between d AOs of Ru represents the HOMO of the complex and π* is identified as the LUMO. Electrochemistry study shows two redox ranges in both negative and positive sides of the potential. The positive side that corresponds to the couple RuIV/RuIII of catalyst appears to be active for oxidation of D-glucose in carbonate buffer with a high turnover. Therefore, Keto-2-gluconic and gluconic acids were the two main products obtained with respectively 80% and 17.6% of selectivity. Moreover, a small amount of tartaric and glycol acids coming from the c-c bond cleavage due to non-protection of the anomeric carbon of D-glucose were also observed.

关键词： DFT Calculation HOMO-LUMO Analysis NBO Electrochemistry Ruthenium Complex D-Glucose

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Prediction of Anti-Inflammatory Activity of a Series of Pyrimidine Derivatives, by Multiple Linear Regression and Artificial Neural Networks

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Computational Chemistry 2022年第4期10卷 186-202页

作者： Yafigui Traoré Jean Missa Ehouman Mamadou Guy-Richard Koné Donourou Diabaté Nahossé ziao Laboratory of Thermodynamics and Environmental Physico-Chemistry Nangui Abrogoua University Abidjan Ivory Coast Training and Research Unit Biological Sciences University Peleforo Gon Coulibaly Korhogo Ivory Coast Ivorian Research Group in Disease Modeling (GIR2M) Abidjan Ivory Coast

Anti-inflammatory activity of a series of tri-substituted pyrimidine derivatives was predicted using two Quantitative Structure-Activity Relationship models. These relationships were developed from molecular descriptors calculated using the DFT quantum chemistry method using the B3LYP/6-31G(d,p) level of theory and molecular lipophilicity. Thus, the four descriptors which are the dipole moment μD, the energy of the highest occupied molecular orbital EHOMO, the isotropic polarizability α and the ACD/logP lipophilicity were selected for this purpose. The Multiple Linear Regression (MLR) and Artificial Neural Network (ANN) models are respectively accredited with the following statistical indicators: R2=91.28%, R2aj=89.11%, RMCE = 0.2831, R2ext=86.50% and R2=98.22%, R2aj=97.75%, RMCE = 0.1131, R2ext=98.54%. The results obtained with the artificial neural network are better than those of the multiple linear regression. However, these results show that the two models developed have very good predictive performance of anti-inflammatory activity. These two models can therefore be used to predict anti-inflammatory activity of new similar pyrimidine derivatives.

关键词： Anti-Inflammatory Activity Multiple Linear Regression Artificial Neural Network QSAR

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Flexible Diodes/Transistors Based on Tunable p-n-Type Semiconductivity in Graphene/Mn-Co-Ni-O Nanocomposites

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Research 2021年第1期2021卷 986-993页

作者： Lihong Su Zhou Yang Xitong wang ziao Zou Bo wang Gary Hodes Ninghui Chang Yongyong Suo Zhibo Ma Haoxu wang Yucheng Liu Junping Zhang Shuanhu wang Yuefei Li Fengxia Yang Jixin Zhu Fei Gao Wei Huang Shengzhong Liu School of Chemistry and Chemical-Engineering Northwestern Polytechnical UniversityXi’an710129 ShaanxiChina Dongguan Sanhang Civil-Military Integration Innovation Institute Dongguan52300 GuangdongChina Laboratory of Applied Surface and Colloid Chemistry Ministry of EducationShaanxi Key Laboratory for Advanced Energy DevicesShaanxi Engineering Lab for Advanced Energy TechnologyInstitute for Advanced Energy MaterialsSchool of Materials Science and EngineeringShaanxi Normal UniversityXi’an 710119China School of Aeronautics Northwestern Polytechnical UniversityXi’an710072 ShaanxiChina Department of Materials and Interfaces Weizmann Institute of ScienceRehovot 76100Israel Key Lab of Micro/Nano Systems for Aerospace Ministry of EducationNorthwestern Polytechnical UniversityXi’an710129 ShaanxiChina University of Queensland Australian Institute for Bioengineering&NanotechnologyNanomaterials CentreSt.LuciaQldAustralia School of Physical Science and Technology Northwestern Polytechnical UniversityXi’an710129 ShaanxiChina Institute of Flexible Electronics Northwestern Polytechnical UniversityXi’an710129 ShaanxiChina

We report a novel Mn-Co-Ni-O(MCN)nanocomposite in which the p-type semiconductivity of Mn-Co-Ni-O can be manipulated by addition of *** an increase of graphene content,the semiconductivity of the nanocomposite can be tuned from p-type through electrically neutral to *** very low effective mass of electrons in graphene facilitates electron tunneling into the MCN,neutralizing holes in the MCN *** analysis shows that the multivalent manganese ions in the MCN nanoparticles are chemically reduced by the graphene electrons to lower-valent *** traditional semiconductor devices,electrons are excited from the filled graphite band into the empty band at the Dirac points from where they move freely in the graphene and tunnel into the *** new composite film demonstrates inherent flexibility,high mobility,short carrier lifetime,and high carrier *** work is useful not only in manufacturing flexible transistors,FETs,and thermosensitive and thermoelectric devices with unique properties but also in providing a new method for future development of 2D-based semiconductors.

关键词： neutral conductivity lifetime

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Molecular Structure, Electronic Structure, Properties and Analyses of Five Azopyridine Ruthenium Complexes α-Cl, β-Cl, γ-Cl, δ-Cl and ε-Cl of RuCl<sub>2</sub>(4,6-Dimethyl-Phenylazopyridine)<sub>2</sub>as Potential Cancer Drugs: DFT and TD-DFT Investigations

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Computational Chemistry 2018年第3期6卷 27-46页

作者： Nobel Kouakou N’Guessan Kafoumba Bamba Ouattara Wawohinlin Patrice Nahosséziao Laboratoire de Thermodynamique et Physico-Chimie du Milieu UniversitéNangui AbrogouaAbidjanC&ocirc te d’Ivoire

Ground state geometries, natural bond orbital (NBO), analysis of frontier molecular orbitals (FMOs), analysis and spectral (RMN and UV-Visible) properties of five azopyridine ruthenium (II) complexes α-Cl, β-Cl, γ-Cl, δ-Cl and ε-Cl of RuCl2(Dazpy)2 have been theoretically studied by the Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) methods using two basis sets: Lanl2DZ and a generic basis set in gas or in chloroform solvent. Dazpy stands for 4,6-dimethyl-phenylazopyridine. Optimized geometry shows that, except β-Cl, all the other four isomers α-Cl, γ-Cl, δ-Cl and ε-Cl are C2 symmetrical. Otherwise, a good agreement was found between experimental and the calculated geometry and NMR data. Moreover, Lanl2DZ effective core potential basis set provides good chemical shifts and geometric properties. Furthermore, the prediction of the frontier orbitals (Highest Occupied Molecular Orbital or HOMO and Lowest Unoc-cupied Molecular Orbital or LUMO) shows that the most active isomer suita-ble for electronic reactions is admitted to be δ-Cl. Besides, the NBO analysis indicates that the Ru-N is formed by the electron delocalization of lone pair atomic orbital of N2 and Npy to Ru. Also, the strongest interactions between LP(N) with LP*(Ru) and LP(Cl) with LP*(Ru) stabilize the molecular struc-ture. In addition, NBO shows that the five d orbitals of Ru in the complex are organized so that there is no order of priority from one complex to another. Therefore, the transition LP(Ru) → π*(N1 = N2) corresponding to Metal to Li-gand Charge Transfer (MLCT) is in reality no more than d → π*. Besides, TDDFT prediction in chloroform solvent reveals that all the five isomerics complexes absorb in the visible region as well as efficient photosensitizers. What’s more, δ-RuCl2(dazpy)2 can potentially act as the excellent sensitizer with a large band of absorption in visible region and a small excited energy. This study can help design and find out the abili

关键词： Azopyridine DFT NBO Pseudo-Potential Ru(II) Complexes

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In Silico Docking of Rhodanine Derivatives and 3D-QSAR Study to Identify Potent Prostate Cancer Inhibitors

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Computational Chemistry 2022年第2期10卷 19-52页

作者： Koffi Alexis Respect Kouassi Adenidji Ganiyou Diomande Gbe Gondo Didier Anoubilé Benié ziao Nahossé Laboratoire de Thermodynamique et de Physico-Chimie du Milieu UFR SFA Université Nangui Abrogoua Abidjan C&#244 te d’Ivoire Laboratoire de Constitution et de Réaction de la matière UFR-SSMT Université Félix Houphou&#235 t-Boigny Abidjan C&#244 te d’Ivoire Laboratoire de Chimie Bio-Organique et de Substances Naturelles UFR-SFA Université Nangui Abrogoua Abidjan C&#244 te d’Ivoire

The 3VHE protein is considered as a potential target for the treatment of prostate cancer. In order to find new 3VHE inhibitors, pharmacophore models based on the molecular structure of rhodanine derivatives and a three-dimensional quantitative structure-activity relationship model (3D-QSAR) have been developed and validated by different methods. The 3D-QSAR model was evaluated for its predictive performance on a diverse test set containing 18 prostate cancer inhibitors. It presents very interesting internal and external statistical validation parameters (SD = 0.081;R2 = 0.903;Q2 = 0.869;;F = 247.2). This result suggests that the 3D-QSAR combinatorial model can be used to search for new 3VHE inhibitors and predict their potential activity. Based on the combinatorial pharmacophore model, a virtual screening of the Enamine database was performed. Compounds selected after virtual screening were subjected to molecular docking protocols (HTVS, SP, XP and IFD). Twenty new active compounds have been identified and their absorption, distribution, metabolism and excretion (ADME) property calculated using Schr?dinger’s Qikprop module. These results suggest that these new compounds could constitute new chemical starting points for further structural optimization of 3VHE inhibitors.

关键词： Rhodanine Pharmacophores 3D-QSAR Molecular Docking

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Using tea nanoclusters asβ-lactamase inhibitors to cure multidrug-resistant bacterial pneumonia:A promising therapeutic strategy by Chinese materioherbology

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Fundamental Research 2022年第3期2卷 496-504页

作者： ziao Zhou Jun Li Lei Tan Xiangmei Liu Yufeng Zheng Zhenduo Cui Changyi Li Kelvin Wai Kwok Yeung Zhaoyang Li Yanqin Liang Shengli Zhu Shuilin Wu Biomedical Materials Engineering Research Center Collaborative Innovation Center for Advanced Organic Chemical Materials Co-constructed by the Province and MinistryHubei Key Laboratory of Polymer MaterialsMinistry-of-Education Key Laboratory for the Green Preparation and Application of Functional MaterialsSchool of Materials Science&EngineeringHubei UniversityWuhan 430062China School of Materials Science&Engineering Peking UniversityBeijing 100871China School of Materials Science&Engineering the Key Laboratory of Advanced Ceramics and Machining Technology by the Ministry of Education of ChinaTianjin UniversityTianjin 300072China Stomatological Hospital Tianjin Medical UniversityNo.12Qixiangtai RoadHeping DistrictTianjin 300070China Department of Orthopaedics&Traumatology Li Ka Shing Faculty of MedicineThe University of Hong KongPokfulamHong Kong 999077China

β-lactamase,a kind of hydrolase in multi-drug resistant pathogens,can hydrolyzeβ-lactam antibiotics and make these kinds of antibiotics ***-molecular inhibitors about the enzyme and their mechanism are widely investigated but they may result in unavoidable adverse reactions and ***,we propose a new therapeutic strategy of Chinese materioherbology,in which herbal medicine or traditional Chinese medicinal herbs can be employed as biological functional materials or refreshed/excited by means of ***-ural tea nanoclusters(TNCs)were extracted from tea to inhibitβ-*** from the mechanism of small-molecular inhibitors inhibiting enzymes by binding to the corresponding active sites,the TNCs as a cap cover the protein pocket and create a spatial barrier between the active sites and antibiotics,which was named“capping-pocket”*** were combined with amoxicillin sodium(Amo)to treat the methicillin-resistant Staphylococcus aureus(MRSA)pneumonia in *** combinatorial therapy remarkably outperforms antibiotic monotherapy in reducing MRSA infections and the associated inflammation in *** therapeutic strategy exhibited excellent biosafety,without any side effects,even in ***,TNCs have great clinical value in potentiatingβ-lactam antibiotic activity for combatting multi-drug resistant pathogen infections and the"pocket capping"effect can guide the design of new enzyme inhibitors in near future.

关键词： Materioherbology Antibacterial β-Lactam antibiotic Pneumonia Tea nanoclusters

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代价敏感多主题学习的邮件过滤算法

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华中科技大学学报（自然科学版） 2016年第S1期44卷 176-180页

作者：张绍成刘威程子傲王丹华辽宁大学信息化中心辽宁沈阳110036 沈阳建筑大学信息网络中心辽宁沈阳110168

针对传统邮件分类模型中较少对邮件主题进行描述和分析的问题,提出一种代价敏感多主题学习的邮件分类算法,用以实现垃圾邮件过滤.首先,基于LDA(潜在狄利克雷分布)对邮件的多个主题进行提取,对邮件语义进行描述;其次,利用CS-SVM(代价敏... 详细信息

针对传统邮件分类模型中较少对邮件主题进行描述和分析的问题,提出一种代价敏感多主题学习的邮件分类算法,用以实现垃圾邮件过滤.首先,基于LDA(潜在狄利克雷分布)对邮件的多个主题进行提取,对邮件语义进行描述;其次,利用CS-SVM(代价敏感支持向量机)对邮件进行代价敏感学习,实现对不同类别邮件的惩罚;最后,结合MI-SVM(多示例支持向量机)进行代价敏感的多主题学习,实现邮件分类.实验采用四组ling-spam处理数据集.实验结果证明:该分类算法较比传统邮件分类算法,可以取得更高的准确性、特异性与敏感性.

关键词：潜在狄利克雷分布支持向量机垃圾邮件过滤文本分类多示例学习

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双烃链正、负离子表面活性剂复合物水溶液的表面化学性质研究

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化学学报 1985年第8期43卷 705-711页

作者：杨望生赵国玺北京大学化学系北京大学化学系北京西北轻工业学院(陕西咸阳)

本文研究了具有双烃链的正、负离子表面活性剂混合水溶液的表面和液相性质。负离子表面活性剂是琥珀酸二己酯磺酸钠[简写为（C6）2SNa],正离子表面活性剂是氯化二正辛基羟乙基甲基铵[（C8）2NCl]和氯化辛基羟乙基二甲基铵[C8NCl]。为了... 详细信息

本文研究了具有双烃链的正、负离子表面活性剂混合水溶液的表面和液相性质。负离子表面活性剂是琥珀酸二己酯磺酸钠[简写为（C6）2SNa],正离子表面活性剂是氯化二正辛基羟乙基甲基铵[（C8）2NCl]和氯化辛基羟乙基二甲基铵[C8NCl]。为了增加复合物的溶解度,在铵基上引入了羟乙基。测定了表面张力-浓度关系,用Gibbs公式计算了表面吸附量和吸附分子面积。结果表明,由于正、负表面活性离子之间的强烈相互作用,所研究的两种混合物体系的表面活性远高于单独的表面活性剂。在等摩尔混合和离子强度0.1mol/kg情况下,（C6）2SNa-（C8）2NCl体系的吸附层组成是对称的（摩尔比为1∶1）,且在临界胶团浓度（cmc）以上析出新相,表明此cmc实质上是复合物的溶解度;而（C6）2SNa-C8NCl体系的吸附层为不对称组成（摩尔比非1∶1）,在cmc以上可能形成相当大的胶团。两种体系混合溶液的起泡性有极大差异。

关键词：离子表面活性剂溶解度溶解系数复合物表面性质表面张力起泡性能表面活性离子碳原子数表面化学性质研究

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