- 作者: 陳成,陳世忠,洪耀勳
- 作者服務機構: Department of Applied Chemistry, Chung-Cheng Institute of Technology, National Defense University, Ta-His, Taoyuan 33509, Taiwan, R.O.C.
- 中文摘要: Weakly bound dimer complexes FH?CO and FH?OC were investigated using various ab initio and density function theory (DFT) methods. This study compares the strengths of the H?C H-bond in FH?CO and the H?O H-bond in FH?OC. The energy difference between dimers, the H-bond energy, the inter-monomer distance, the inter-monomer vibration frequencies, the red shift of the HF stretching frequency, and the elongation of HF bond, all demonstrate that the H?C H-bond is stronger than the related H?O H-bond, according to all methods. The calculated Gibbs energies of the formation of the two dimers show that the weakly bound complexes are unstable at room temperature (T = 298 K) and ordinary pressure (P = 1 atm). However, decreasing T or increasing P monotonically decreases DG and increases the related equilibrium constant, K, of their dimer formation.
- 英文摘要: --
- 中文關鍵字: Various ab initio and DFT methods; Inter-monomer distance; Inter-monomer vibration frequencies; FH?CO and FH?OC weakly bound dimer complexes.
- 英文關鍵字: --