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	Planar tetracoordinate carbon species involving beryllium substituents
	Wang, Zhi-Xiang1; Zhang, Cheng-Gen1; Chen, Zhongfang2; Schleyer, Paul von Rague2
刊名	Inorganic chemistry
	2008-02-18
卷号	47期号:4页码:1332-1336
ISSN号	0020-1669
DOI	10.1021/ic7017709
通讯作者	Wang, zhi-xiang(zxwang@gucas.ac.cn)
英文摘要	Planar tetracoordinate carbon (ptc) arrangements can be achieved by employing multiple substituents based on beryllium, despite its rather weak pi-acceptor ability. a variety of ptc-containing examples, some with more than one ptc, have been designed computationally by elaborating the planar c(beh)(4)(2-) prototype at b3lyp/6-311++g(3df,2p) and mp2/6-311++g(3df,2p) levels of theory for some small ptc representatives. the prototype prefers a d-2h paramagnetic triplet ground state due to hund's rule, rather than a singlet. the highly polarized c-be bonding weakens the rigidity of the tetrahedral carbon in t-d c(beh)(4) enormously, and the enhancement of both c-be and be-4 peripheral covalent bonding exerted by the extra electrons stabilizes the ptc eventually. the delocalization of the two p pi electrons is only modest, but their density on the most electronegative carbon atom helps stabilize the ptc arrangement. this is in contrast to the conventional strategy to delocalize p(pi) lone pairs for stabilizing the ptc arrangement. various strategies to achieve neutral derivatives with ptcs are demonstrated.
WOS关键词	DENSITY-FUNCTIONAL THEORY ; AB-INITIO ; PHOTOELECTRON-SPECTROSCOPY ; HEXACOORDINATE CARBON ; THEORETICAL DESIGN ; MOLECULES ; HYDROCARBON ; ENERGIES ; STABILIZATION ; GEOMETRIES
WOS研究方向	Chemistry
WOS类目	Chemistry, Inorganic & Nuclear
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000253115300019
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2388417
专题	中国科学院大学
通讯作者	Wang, Zhi-Xiang
作者单位	1.Grad Univ Chinese Acad Sci, Coll Chem & Chem Engn, Beijing 100049, Peoples R China 2.Univ Georgia, Dept Chem, Athens, GA 30602 USA
推荐引用方式 GB/T 7714	Wang, Zhi-Xiang,Zhang, Cheng-Gen,Chen, Zhongfang,et al. Planar tetracoordinate carbon species involving beryllium substituents[J]. Inorganic chemistry,2008,47(4):1332-1336.
APA	Wang, Zhi-Xiang,Zhang, Cheng-Gen,Chen, Zhongfang,&Schleyer, Paul von Rague.(2008).Planar tetracoordinate carbon species involving beryllium substituents.Inorganic chemistry,47(4),1332-1336.
MLA	Wang, Zhi-Xiang,et al."Planar tetracoordinate carbon species involving beryllium substituents".Inorganic chemistry 47.4(2008):1332-1336.

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