MNDO STUDY OF BORON NITROGEN ANALOGS OF BUCKMINSTERFULLERENE

被引：102

作者：

XIA, XF

JELSKI, DA

BOWSER, JR

GEORGE, TF

机构：

[1] SUNY COLL FREDONIA,DEPT CHEM,FREDONIA,NY 14063

[2] SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14260

[3] WASHINGTON STATE UNIV,DEPT CHEM,PULLMAN,WA 99164

[4] WASHINGTON STATE UNIV,DEPT PHYS,PULLMAN,WA 99164

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1992年 / 114卷 / 16期

关键词：

D O I：

10.1021/ja00042a032

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An MNDO study of boron-nitrogen analogues of buckminsterfullerene is presented. The relative properties of (@C60), (@B2C58), (@N2C58), (@BNC58), (@C12B24N24), and (@B30N30) are studied. The heats of formation of such 60-atom systems from benzene, naphthalene, and their BN analogues are compared. It is found that all these hybrids are approximately as stable as buckminsterfullerene. Surprisingly, it is predicted that (@B30N30) Will be stable and should be relatively simple to synthesize from borazine.

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页码：6493 / 6496

页数：4

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