Theoretical Studies on the Heats of Formation and the Interactions among the Difluoroamino Groups in Polydifluoroaminocubanes

The heats of formation (HOFs) were calculated for a series of polydifluoroaminocubanes by using density functional theory (DFT), Hartree−Fock, and MP2 method with 6-31G* basis set as well as semiempirical methods. The cubane skeleton was not broken in the process of designing isodesmic reactions; i....

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2005-02, Vol.109 (5), p.934-938
Hauptverfasser:	Ju, Xue-Hai, Li, Yu-Min, Xiao, He-Ming
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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