期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 19, 期 7, 页码 5550-5559出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp07531b
关键词
-
资金
- National Natural Science Foundation of China [21573188]
- Graduate Innovation Foundation of Yantai University [YDZD1608]
Ab initio calculations have been performed for the complexes H+- PyTX3....NH3 and H+- furanTF(3) ... NH3 (T = C, Si, and Ge; X = F and Cl) with focus on geometries, energies, orbital interactions, and electron densities to study the influence of protonation on the strength of tetrel bonding. The primary interaction mode between alpha/beta- furanCF(3)/p- PyCF3 and NH3 changes from an F...H hydrogen bond to a C... N tetrel bond as a result of protonation. Importantly, the protonation has a prominent enhancing effect on the strength of tetrel bonding with an increase in binding energy from 14 to 30 kcal mol (1). The tetrel bonding becomes stronger in the order H+- p- PySiF3 ...NH3 < H+- m- PySiF3...NH3 < H+- o- PySiF3 ... NH3, showing a reverse trend from that of the neutral analogues. In addition, there is competition between the tetrel and hydrogen bonds in the protonated complexes, in which the hydrogen bond is favored in the complexes of H+- p- PyCF3 but the tetrel bond is preferred in the complexes of H+- p- PyTX3 (T = Si, Ge; X = F, Cl) and H+- o/m- PySiF3.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据