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dc.contributor.advisor吕鑫
dc.contributor.author刘荣福
dc.date.accessioned2016-01-14T02:48:47Z
dc.date.available2016-01-14T02:48:47Z
dc.date.issued2014-02-26 15:35:42.0
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/76763
dc.description.abstract金属羰基化合物不仅是一类独特的无机化合物,也在有机化学中有多种重要用途,例如作为均相有机合成中的催化剂或是催化剂前驱体,也可以是合成其它金属有机化合物的前驱物,因而自问世起一直备受关注。然而,对含重金属特别是锕系和镧系金属羰基化合物的关注度却极低。本论文中,我们采用密度泛函理论方法对一系列八配位前锕系和镧系金属羰基化合物以及金羰基化合物进行理论研究,结果归纳如下: 1.八配位锕系和镧系金属羰基化合物M(CO)8q(q=0,+1;M=U,Pa,Th,Nd,Pr,Ce)的基态均为立方或准立方结构,其中心金属原子取fd3sp3杂化且因配位而发生从最外围的ns到次内层的(n-1)d或(n-2)f层的...
dc.description.abstractMetal carbonyls, a unique class of inorganic that exhibits diverse applications in organic chemistry, e.g., either as catalysts or catalyst precursors in homogeneous catalysis or as precursors for the preparation of other organometallic complexes, have attracted continuous and extensive interest ever since their discovery. Yet, little attention has been paid to such heavy-metal carbonyls as lantha...
dc.language.isozh_CN
dc.relation.urihttps://catalog.xmu.edu.cn/opac/openlink.php?strText=40136&doctype=ALL&strSearchType=callno
dc.source.urihttps://etd.xmu.edu.cn/detail.asp?serial=42272
dc.subject金属羰基化合物
dc.subject量子化学计算
dc.subject锕系和镧系金属
dc.subject八配位
dc.subject瓣相似性
dc.subject金/碳/氧三元团簇
dc.subjectMetal carbonyl
dc.subjectQuantum chemical computation
dc.subjectActinide and lanthanide metal
dc.subjectEight coordination
dc.subjectIsolobal relationship
dc.subjectAu/C/O ternary clusters
dc.title重金属羰基化合物结构的理论研究
dc.title.alternativeTheoretical Study on Heavy Metal Carbonyls
dc.typethesis
dc.date.replied2013-09-06
dc.description.note学位:理学硕士
dc.description.note院系专业:化学化工学院_物理化学(含化学物理)
dc.description.note学号:20520101151599


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