A QTAIM exploration of the competition between hydrogen and halogen bonding in halogenated 1-methyluracil: Water systems

作者：Huan, Guo; Xu, Tianlv; Momen, Roya; Wang, Lingling; Ping, Yang; Kirk, Steven R.^*; Jenkins, Samantha^*; van Mourik, Tanja

来源：Chemical Physics Letters, 2016, 662: 67-72.

DOI：10.1016/j.cplett.2016.09.031

• ELECTRON-DENSITIES
• METALLICITY
• STRENGTHS
• ICE

Using QTAIM we show that the hydrogen bonding complexes of 5-halogenated-1-methyluracil (XmU; X = F, CI, Br, I or At) with a water molecule were always stronger than the corresponding halogen bonds. The strength of the hydrogen bond decreased with increasing halogen size. The hydrogen bonds displayed an admixture of covalent character but all the halogen bonds were purely electrostatic in nature. An FO halogen bond was found and was facilitated by an intermediate FH bonding interaction. The metallicity xi(r(b)) of the C = 0 bonds neighboring the hydrogen bonds and of the C-X bonds contiguous with the halogen bonds was explored.

• 出版日期2016-10-1
• 单位湖南师范大学