Addition Reaction of Fe(CO)_n (n = 3~5) on Fullerene C_(50), C_(60), and C_(70): A Density Functiona

来源 :结构化学 | 被引量 : 0次 | 上传用户:xiaoxin_vb
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
The electronic structure and reactivities of Fe(CO)n (n = 3~5) addition to different fullerenes have been investigated through the first-principles calculations, and the results indicate that Fe(CO)3 and Fe(CO)4 can be adsorbed to the outside network of f
其他文献
The structural=electronic and optical properties of the monoclinic ZrO2 were studied by ab initio calculations based on the density functional theory and pseudo
以乳酸和乙醇为原料,在对甲苯磺酸的催化下以氧化钙或3A分子筛或MgSO3为脱水剂,采用自制的索氏提取器进行回流脱水合成乳酸乙酯。对影响乳酸乙酯产率的诸因素进行了考察。实验
In this paper,La(3)-doped Nano-TiO2(La(3)-TiO2) was synthesized via hydrothermal process.Structure and optical properties of the synthesized samples were charac
A facile and large-scale synthesis method to fabricate silver hollow microspheres with controllable morphologies and shell thickness is described using low-cost
在养猪生产中,仔猪成活率的高低直接影响猪场的经济效益,为增加养猪的经济效益,应采取综合的措施以提高仔猪成活率。1加强母猪饲养管理正确合理地饲养母猪,才能保证胎儿的正
The crystal structure of the title compound ethyl 3-(4-chlorophenyl)-3,4-dihydro-6-methyl-4-oxo-2-(pyrrolidin-1-yl)furo2,3-dpyrimidine-5-carboxylate(C20H20ClN3O
参考全球医学教育最基本要求的相关标准,采用问卷调查法和专家讨论法建立对参加我院住院医师培训考生综合素质评价的指标体系,确定相应的备选集及权重系数。在此基础上,依据模糊
以衣康酸和甲醇为原料在酸催化剂存在下合成了衣康酸二甲酯.产品经FT-IR鉴定,谱图与标准谱一致,从而确定了其结构.气相色谱及化学分析表明,产品质量分数达到98%.合成衣康酸二
The structure optimization and frequency calculation have been carried out at the B3LYP/6-31G* level towards herbicidal monosulfuron using density functional th
为解决松散回潮出口含水率波动大等问题,设计了一种基于趋势与偏差控制的松散回潮机加水系统.将松散回潮加水由"前加水"改进为"前加水为主、后加水调整"控制方式,缩短加水点