Theoretical thermochemistry of the C60F18, C60F36, and C60F48 fluorofullerenes

被引：15

作者：

Cioslowski, J ^{[1
]}

Rao, N

Szarecka, A

Pernal, K

机构：

[1] Florida State Univ, Dept Chem, Tallahassee, FL 32306 USA

[2] Florida State Univ, Sch Computat Sci & Informat Technol, Tallahassee, FL 32306 USA

来源：

MOLECULAR PHYSICS | 2001年 / 99卷 / 14期

关键词：

D O I：

10.1080/00268970110047915

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：

Relative energies of C-60 F-N fluorofullerenes are reproduced reasonably well at the B3LYP/6-311G** level of theory employed in conjunction with isodesmic transfluorination reactions, although overestimation of steric repulsions among non-bonded atoms is evident for species with larger values of N. On the other hand, the MNDO method is found to be less suitable for studies of fluorofullerene thermochemistry. The gas-phase standard enthalpy of formation of the C60F18 species is predicted to lie between -1500 kJ mol(-1) and -1400 kJ mol(-1).

引用

页码：1229 / 1232

页数：4

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