S₆ Isomer of C₆₀(CF₃)₁₂: Synthesis, properties and thermodynamic functions

详细信息    查看全文

• 作者：Natalia A. Romanova ; Tat¡¯yana S. Papina ; Vera A. Luk¡¯yanova ; Anastasiya G. Buyanovskaya ; Raisa M. Varuschenko ; Anna I. Druzhinina ; Alexey A. Goryunkov ; Vitaliy Yu. Markov ; Roman A. Panin ; Lev N. Sidorov
• 关键词：Combustion calorimetry ; Enthalpy of formation ; Heat capacity ; Bond dissociation energy ; Trifluoromethylfullerene ; Density functional theory ; Fullerene polyadducts
• 刊名：Journal of Chemical Thermodynamics
• 出版年：2013
• 出版时间：November, 2013
• 年：2013
• 卷：66
• 期：Complete
• 页码：59-64
• 全文大小：500 K

文摘

A crystalline form of m>Sm>₆-§³₆₀(CF₃)₁₂ was synthesized in an amount sufficient for reliable experimental investigation. We determined the enthalpy of combustion of m>Sm>₆-§³₆₀(CF₃)₁₂ in oxygen and its heat capacity, which made possible to derive the thermodynamic functions of m>Sm>₆-§³₆₀(CF₃)₁₂, namely the enthalpy of formation, the entropy and the Gibbs energy at m>T = m>298.15 K. These experimental thermochemical data enabled estimation of the formation energy for a broad range of other trifluoromethylated compounds C₆₀(CF₃)m>_nm>, with m>nm> = (2-18; 24), on the basis of their DFT calculated relative energies.