QQ客服 官方微博 反馈留言

	Quadruple bonding of carbon in terminal carbides
	QIU YiHeng ; HU HanShi ; CHEN Guo ; LI Jun ; QIU YiHeng ; HU HanShi ; CHEN Guo ; LI Jun
	2016-03-30 ; 2016-03-30
关键词	multiple bond maximum bond order terminal carbide quadruply bonded-carbon O621.25
其他题名	Quadruple bonding of carbon in terminal carbides
中文摘要	Despite its four valence electrons,carbon can at most form triple bond in ordinary organic complexes.Quadruple bonds for carbon had been considered as impossible for a long time.Recently we showed that quadruple bonding is viable in a triatomic uranium carbide oxide molecule CUO,where the terminal C is quadruply bonded with U via its nearly unhybridized 2s-and2p-orbitals.Here we extend this new concept to a series of diatomic molecules consisting of tetravalent p-,d-,and f-elements and terminal carbide.Investigation has been focused on a series of CM-type molecules with possible quadruply-bonded carbon(QBC),CB?,CTi,CZr,CHf,CV+,CNb+,CTa+,and isoelectronic species of CUO.We have performed natural bond orbital(NBO),natural resonance theory(NRT),and atom-in-molecule(AIM)analyses at both density functional theory(DFT)and ab initio CASSCF levels to provide evidence for the feasibility of carbon quadruple bond in these systems.Our calculation results show that the C?M bond orders in these QBC species are comparable to that in CUO,indicating terminal carbides can have novel quadruple bonding when appropriate orbitals are available in the adjacent atoms.; Despite its four valence electrons, carbon can at most form triple bond in ordinary organic complexes. Quadruple bonds for carbon had been considered as impossible for a long time. Recently we showed that quadruple bonding is viable in a triatomic uranium carbide oxide molecule CUO, where the terminal C is quadruply bonded with U via its nearly unhybridized 2s- and 2p- orbitals. Here we extend this new concept to a series of diatomic molecules consisting of tetravalent p-, d-, and f-elements and terminal carbide. Investigation has been focused on a series of CM-type molecules with possible quadruply-bonded carbon(QBC), CB?, CTi, CZr, CHf, CV+, CNb+, CTa+, and isoelectronic species of CUO. We have performed natural bond orbital(NBO), natural resonance theory(NRT), and atom-in-molecule(AIM) analyses at both density functional theory(DFT) and ab initio CASSCF levels to provide evidence for the feasibility of carbon quadruple bond in these systems. Our calculation results show that the C?M bond orders in these QBC species are comparable to that in CUO, indicating terminal carbides can have novel quadruple bonding when appropriate orbitals are available in the adjacent atoms.
语种	英语 ; 英语
内容类型	期刊论文
源URL	[http://ir.lib.tsinghua.edu.cn/ir/item.do?handle=123456789/145944]
专题	清华大学
推荐引用方式 GB/T 7714	QIU YiHeng,HU HanShi,CHEN Guo,et al. Quadruple bonding of carbon in terminal carbides[J],2016, 2016.
APA	QIU YiHeng.,HU HanShi.,CHEN Guo.,LI Jun.,QIU YiHeng.,...&LI Jun.(2016).Quadruple bonding of carbon in terminal carbides..
MLA	QIU YiHeng,et al."Quadruple bonding of carbon in terminal carbides".(2016).

个性服务

查看访问统计

相关权益政策

暂无数据

收藏/分享

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。