Theoretical studies of derivatized buckyballs and buckytubes

被引：37

作者：

Cahill, PA ^{[1
]}

Rohlfing, CM ^{[1
]}

机构：

[1] SANDIA NATL LABS,COMBUST CHEM DEPT,LIVERMORE,CA 94551

来源：

TETRAHEDRON | 1996年 / 52卷 / 14期

关键词：

D O I：

10.1016/0040-4020(96)00128-7

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Computational studies of patterns of addition to fullerenes have been extended (1) from C60H2 and C60H4 to C60H6, (2) from C60H2 and C70H2 to models of buckytubes-H-2, and (3) from the products of me reaction of :CH2 with C-60 to the corresponding products with buckytubes. A paradigm of multiple addition has appeared: as the number of H-2 addends increases, 1,4 addition becomes competitive with 1,2-addition. A significant chemical difference between singly-(buckytube) and doubly-(C-60) curved carbon is revealed by the energetics of Hz addition to the sidewalls vs. end-caps of a buckytube model. Remarkably, :CH2 insertion into either sidewalls or endcaps of buckytubes yields structures with similar heats of formation. (C) 1996 Elsevier Science Ltd

引用

页码：5247 / 5256

页数：10

共 17 条

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