- 作者: 孫小巧,居學海,許曉娟,范曉薇
- 作者服務機構: Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, P. R. China
- 中文摘要: The density functional method was applied to the study of 1,1-diamino-2,2-dinitroethylene (Fox-7)/H2O dimer. All the possible dimers (1, 2 and 3), as well as the monomers, were fully optimized with the DFT method at the B3LYP/6-311++G** level. The basis set superposition errors (BSSE) are 4.62, 4.07 and 3.45 kJ/mol, and the zero point energy (ZPE) corrections for the interaction energies are 7.94, 5.66 and 6.40 kJ/mol for 1, 2 and 3, respectively. Dimer 1 is the most stable, judged by binding energy. After BSSE and ZPE corrections, the greatest corrected intermolecular interaction energy of dimer 1 was predicted to be -29.36 kJ/mol. The charge redistribution mainly occurs on the adjacent N-H?O atoms and N-O?H atoms between submolecules. The oxygen in the nitro group acts as a moderate hydrogen acceptor as compared to water oxygen. Based on the statistical thermodynamic method, the standard thermodynamic functions, heat capacities (C0P), entropies (S0T) and thermal corrections to enthalpy (H0T), and the changes of thermodynamic properties on going from monomer to dimer over the temperature range 200.00-700.00 K were predicted. It is energetically or thermodynamically favorable for Fox-7 to bind with H2O and to form dimer 1 at room temperature.
- 英文摘要: --
- 中文關鍵字: 1,1-Diamino-2,2-dinitroethylene/H2O dimer; Intermolecular interaction; DFT; Natural bond orbital; Thermodynamic properties.
- 英文關鍵字: --