NBO相关论文
以五氧化二铌(NbO)为原材料通过络合反应合成了铌的前驱体溶液,并与醋酸铅(Pb(Ac)),醋酸镍(Ni(Ac))混合,于200℃水热条件下进行预......
利用量子化学的手段研究了两种B一二酮二亚胺基铝杂环合物(Ⅰ与Ⅱ).计算中采用密度泛函理论(I)FT)、ONIOM分层计算和半经验计算方......
Highly efficient synergistic oxidation degradation of bisphenol AF based on peroxymonosulfate activa
NaBiO3(NBO)is a typical perovskite-type oxide ABO3 with a network of corner-linked octahedral structure....
本文介绍了固体样品直接分析可以避免湿化学制样时存在的操作繁锁、耗时和易引起污染等缺点.Huang等采取固体进样ETAAS测定氧化铌......
Natural Bond Orbital (NBO), Natural Population Analysis and Mulliken Analysis of Atomic Charges of 4
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Natural Bond Orbitals (NBO), Natural Population Analysis, Mulliken Analysis of Atomic Charges of 2-［
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含金属-金属相互作用的双核金属配合物因其在光学和催化等领域具有广泛的应用前景而引起人们极大的关注。大部分含二苯基吡啶膦（Ph2......
与基础改正的优化几何学，频率和相互作用精力设置了 multi-dihydrogen 契约建筑群 C <SUB>4</SUB 的重叠错误(BSSE )> H <SUB>4</SU......
Theoretical calculations are performed to study the nature of the hydrogen bonds in complexes HCHO···HNO,......
The insertion and abstraction reaction mechanisms of singlet and triplet CCl2 with CH3MH (M=O, S) have been studied by u......
采用水热法合成了一种新型双核铅(Ⅱ)配合物[Pb2(CA)4(Medpq)2](HCA=cinnamic acid,Medpq=2-methyldipyrido[3,2-f∶2,3′-h]quino......
采用B3LYP和MP2方法在6-31G*、6-31+G*和6-311+G**基组下对C6H6…SO3复合物体系的4种可能结构进行自由优化,得3种。在考虑基组重叠......
采用密度泛函理论B3LYP方法研究硫脲与Hg(Ⅱ)的配位特点.计算结果显示,硫脲S原子比N原子更容易与汞离子配位,前者作用能显著高于后......
采用密度泛函理论B3LYP方法研究3-氨基-5-巯基-1,2,4-三唑与Ag(Ⅰ)的配位特点.计算结果显示,ad-L配体配位能力显著高于中性配体L,......
原子价是化学中最重要的概念之一,但迄今为止仍缺乏严格而又被普遍接受的定义.较为通用的是Pauling所下的1个定义:1个元素的原子价......
利用密度泛函和自然键轨道理论及电子密度拓扑分析方法,对单、三重态CCl2与CH3MH(M=O,S)中C—H和M—H键的插入反应及抽提氢反应进......
应用密度泛函理论(DFT)的PBE0方法,金属原子采用SDD基组,H、C、O和N原子采用6-31G*基组,P和Cl原子采用6-311G*基组,对单核配合物Ir......
对单电子溴键复合物H3C…Br—Y(Y=H,CCH,CN,NC,C2H3)的结构与性质进行了理论研究.在B3LYP/6-311++G**水平上计算了稳定构型并做了......
NBO是在NBAS的基础上发展的一种简化的新生儿行为观测方法，首先对其评价指标进行了简要介绍，然后分别对不同的检测指标进行分析......
利用密度泛函(DFT)和自然键轨道理论(NBO)及高级电子耦合簇[CCSD(T)]和电子密度拓扑(AIM)方法,对单重态和三重态CH2与CH2CO反应的......
用MP2/aug-cc-pVDZ方法计算了PH2X (X=H,F,C1,Br)与五元杂环化合物(吡咯、呋喃、噻吩)的相互作用,经完全均衡校正法校正基组重叠误......
Natural Bond Orbital (NBO),Natural Population Analysis (NPA)and Non Linear Optical Properties of (1S
The molecular structure of(1S,2R)-2-amino-1-phenylpropan~(-1)-ol(abbreviated as 2APPO)conformers have been studied in th......
Natural Bond Orbital (NBO), Natural Population Analysis and Mulliken Analysis of Atomic Charges of 4
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Theoretical Study of Adsorption Behavior of Vemurafenib Drug over BNNT(5,5-9) as a Factor of Drug De
In this research,a density functional theory (DFT) calculation was performed for investigation adsorption behavior of th......
目前,铌粉主要通过高温下还原铌的高纯化合物(氧化物、氟络盐、氯化物)制得.现存的这几种火法冶金制取金属铌的方法均具有工艺复杂......
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Theoretical Investigation of Adsorption Effects of Granisetron Anticancer Drug over BN(7,7-7)Nanotub
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One-pot Multicomponent Synthesis, Spectroscopy, Crystal Structures and Theoretical Calculations of 3
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为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
Quantum Chemical Calculations on4-[2-(Tert-Butylamino)-1-Hydroxyethyl]-2-(Hydroxymethyl) Phenol by D
Density functional theory (DFT) calculations have been carried out for the compound 4-[2 (tert-butylamino)-l-hydroxyethy......
Theoretical Studies on the Cu-Cu Interaction and Stability of [Cua(Ph2Ppy)b(CH3CN)c]a+ (a = 1～2, b =
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
Natural Bond Orbitals (NBO),Natural Population Analysis, Mulliken Analysis of Atomic Charges of L-Al
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
Theoretical Determination of Influence of the Metallic State of Oxidation toward Cytotoxic Activity:
Ruthenium complexes present two states of oxidation that are Ru(II) and Ru(III). Both are assumed to present cytotoxic a......
Niobium suboxide powder was pressed and sintered in vacuum into NbO electrolytic capacitor sintered anode..High voltage ......
负载型Nb_2O_5是多种催化反应的有效催化剂.以草酸铌为前驱物,γ-Al_2O_3为载体,通过浸渍法制备不同负载量的Nb_O_5/γ-Al_2O_3催......
采用B3LYP和MP2方法在6-31G*、6-31+G*和6-311+G**基组下对C6H6…SO3复合物体系的4种可能结构进行自由优化,得3种.在考虑基组重叠......
在B3LYP／6—311＋＋g（d，p）水平上对H2O与HX（X=F，Cl，Br）分子间形成的（H2O）2HX六元环状氢键复合物的构型进行了全优化．频率计算表明，体系中O1-H3，O4-H6......
环糊精具有疏水的空腔，可以选择性结合各种客体分子，形成稳定的包结物，在实验和理论研究中受到广泛的关注。本文总结了近年来分子模拟......
应用DFT研究了一系列含硫的杂环化合物(噻吩、苯并噻吩、二苯并噻吩和4,6-二甲基二苯并噻吩)以及苯分子在Cu(Ⅰ)-Y、Ag(Ⅰ)-Y分子......
The geometries of azobenzene compounds are optimized with B3LYP/6-311 G* method, and analyzed with nature bond orbital, ......
