The Thermochemistry of Cubane 50 Years after Its Synthesis: A High-Level Theoretical Study of Cubane and Its Derivatives

The gas-phase enthalpy of formation of cubane (603.4 ± 4 kJ mol–1) was calculated using an explicitly correlated composite method (W1-F12). The result obtained for cubane, together with the experimental value for the enthalpy of sublimation, 54.8 ± 2.0 kJ mol–1, led to 548.6 ± 4.5 kJ mol–1 for the s...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2015-03, Vol.119 (12), p.2998-3007
Hauptverfasser:	Agapito, Filipe, Santos, Rui C, Borges dos Santos, Rui M, Martinho Simões, José A
Format:	Artikel
Sprache:	eng
Schlagworte:	Cations Cubane Cyclooctanes - analogs & derivatives Cyclooctanes - chemical synthesis Cyclooctanes - chemistry Energy of dissociation Energy use Enthalpy Formations Ionization Quantum Theory Radicals Thermodynamics
Online-Zugang:	Volltext
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