CBe5E- (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters

被引：55

作者：

Castro, Abril C. ^{[8
]}

Martinez-Guajardo, Gerardo ^{[2
,8
]}

Johnson, Thomas ^{[1
]}

Ugalde, Jesus M. ^{[3
,4
]}

Wu, Yan-bo ^{[5
]}

Mercero, Jose M. ^{[6
]}

Heine, Thomas ^{[2
]}

Donald, Kelling J. ^{[1
]}

Merino, Gabriel ^{[3
,4
,7
,8
]}

机构：

[1] Univ Richmond, Gottwald Ctr Sci, Dept Chem, Richmond, VA 23173 USA

[2] Jacobs Univ Bremen, Sch Sci & Engn, D-28759 Bremen, Germany

[3] Euskal Herriko Unibertsitatea UPV EHU, Kimika Fak, Donostia San Sebastian 20080, Euskadi, Spain

[4] DIPC, Donostia San Sebastian 20080, Euskadi, Spain

[5] Shanxi Univ, Inst Mol Sci, Taiyuan 030006, Shanxi, Peoples R China

[6] Euskal Herriko Unibertsitatea UPV EHU, IZO SGI Sgiker, Donostia San Sebastian 20080, Euskadi, Spain

[7] Basque Fdn Sci, Ikerbasque, Bilbao 48011, Euskadi, Spain

[8] Univ Guanajuato, Guanajuato 36050, Mexico

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2012年 / 14卷 / 43期

基金：

美国国家科学基金会;

关键词：

INDUCED MAGNETIC-FIELD; TETRACOORDINATE CARBON; GENETIC-ALGORITHM; BASIS-SETS; MOLECULES; BORON; SIGMA;

D O I：

10.1039/c2cp40839b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A series of clusters with the general formula CBe5E- (E = Al, Ga, In, Tl) are theoretically shown to have a planar pentacoordinate carbon atom. The structures show a simple and rigid topological framework-a planar EBe4 ring surrounding a C center, with one of the ring Be-Be bonds capped in-plane by a fifth Be atom. The system is stabilized by a network of multicenter sigma bonds in which the central C atom is the acceptor, and pi systems as well by which the C atom donates charge to the Be and E atoms that encircle it.

引用

页码：14764 / 14768

页数：5

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