- 作者: 藍安嚳, 游靜惠
- 作者服務機構: Department of Chemistry, National Tsing Hua University, 101 Kuang Fu Road, Sec. 2, Hsin Chu 30013, Taiwan, R.O.C.
- 中文摘要: The proton affinity (PA) of the [Tca–HMim] ion (Tca–: trichloroacetate ion, HMim: 4-Methyl-1H-imidazole) is a nearly linear function of the position (γ) of H using the rigid framework approximation. This useful property of the ion is caused by an unusually large four-center interaction term revealed by the multi-center energy (MCE) analysis of PA(γ3). The MCE analysis shows further that despite the general stabilization of the [Tca–HMim–HAc]– ion by cooperative effects, the individual hydrogen bonds carry a strong anti-cooperative element caused by the rivalry of the two bases for the proton linking them.
- 英文摘要: --
- 中文關鍵字: Hydrogen bonds; DFT; Multi-center energy analysis.
- 英文關鍵字: --