共查询到20条相似文献,搜索用时 15 毫秒
1.
Building a Better Halide Receptor: Optimum Choice of Spacer,Binding Unit,and Halosubstitution
下载免费PDF全文
![点击此处可从《Chemphyschem》网站下载免费的PDF全文](/ch/ext_images/free.gif)
Quantum calculations are used to measure the binding of halides to a number of bipodal dicationic receptors, constructed as a pair of binding units separated by a spacer group. A number of variations are studied. A H atom on each binding unit (imidazolium or triazolium) is replaced by Br or I. Benzene, thiophene, carbazole, and dimethylnaphthalene are considered as spacer groups. Each receptor is paired with halides F?, Cl?, Br?, and I?. Substitution with I on the binding unit yields a large enhancement of binding, as much as 13 orders of magnitude; a much smaller increase occurs for substitution with Br. Imidazolium is a more effective binding agent than is triazolium. Benzene and dimethylnaphthalene represent the best spacers, followed by thiophene and carbazole. F? binds much more strongly than do the other halides, which obey the order Cl?>Br?>I?. 相似文献
2.
3.
4.
5.
6.
7.
8.
Inside Back Cover: The Nature of Activated Non‐classical Hydrogen Bonds: A Case Study on Acetylcholinesterase–Ligand Complexes (Chem. Eur. J. 8/2016)
下载免费PDF全文
![点击此处可从《Chemistry (Weinheim an der Bergstrasse, Germany)》网站下载免费的PDF全文](/ch/ext_images/free.gif)
Lotta Berg Dr. Brijesh Kumar Mishra Dr. C. David Andersson Dr. Fredrik Ekström Prof. Anna Linusson 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(8):2831-2831
9.
10.
11.
12.
13.
14.
15.
16.
17.
18.
19.