排序方式: 共有25条查询结果,搜索用时 15 毫秒
21.
A computational protocol to predict the infrared spectra of chemical warfare agents (CWAs) tabun (GA), sarin (GB), soman (GD) and cyclosarin (GF) has been developed. Sarin was used to benchmark the method through gas phase simulations. DFT calculations using the EDF2 functional and diffuse 6-311++G** basis set was found to give the closest match to experimental infrared spectra. Using the same functional the 6-31G (2df, 2p) basis set was found to be superior when hydrated sarin was modelled. GA, GB, GD and GF, together with 11 commonly used simulants, were modelled in the gas and hydrated states. Complexes of GB and a number of CWA mimics with α-cyclodextrin were modelled to give insight into their different modes of inclusion. 相似文献
22.
The rational development of a general anion templation strategy for the construction of a variety of interpenetrated and interlocked molecular structures based upon the coupling of anion recognition with ion-pairing is described. The success of this anion templation methodology is demonstrated with the halide anion directed assembly of a series of novel [2]pseudorotaxanes containing pyridinium, pyridinium nicotinamide, imidazolium, benzimidazolium and guanidinium threading components and anion binding macrocyclic ligands. Interlocked [2]rotaxane and [2]catenane molecular structures are also synthesised using this anion templation protocol. These interlocked structures feature unique topologically defined hydrogen bond donating binding domains that exhibit a high degree of selectivity for chloride, the templating anion. A series of rhenium(I) bipyridyl containing [2]pseudorotaxane assemblies and a [2]rotaxane further highlight the potential this strategic anion templation approach has in future chemical sensor design and fabrication. 相似文献
23.
Zhang J Porfyrakis K Sambrook MR Ardavan A Briggs GA 《The journal of physical chemistry. B》2006,110(34):16979-16981
We have produced the fullerene dimers C(120), C(120)O, and C(120)O(2) by a high-speed vibration milling technique. The thermal stability of C(120), C(120)O, and C(120)O(2) has been studied in the temperature range 150-350 degrees C for up to 4 h under vacuum. The bridging oxygen atoms were found to substantially increase the stability of the fullerene dimer molecules. 相似文献
24.
Sambrook MR Beer PD Wisner JA Paul RL Cowley AR 《Journal of the American Chemical Society》2004,126(47):15364-15365
The first example of a [2]catenane structure to be synthesized using anion templation is described. The nature of the anion template is demonstrated to be crucial to the assembly process, with only chloride anion producing the [2]catenane in acceptable yield. Anion binding studies reveal a dramatic catenation effect on anion selectivity properties as compared to a noncatenated acyclic receptor. 相似文献
25.
Hannah Cave Jayne A. Ede Mark R. Sambrook Howard Dodd Flavia Fucassi Alexander S. Cragg 《Supramolecular chemistry》2013,25(11):703-712
ABSTRACTBenzocrown ethers incorporating phenyl and nitrophenyl urea and thiourea moieties were synthesised. Both the nitrophenyl urea and thiourea derivative gave a fluoride-specific colorimetric response but only the urea derivative bound the organophosphonate nerve agent simulants dimethyl methylphosphonate (DMMP) and diisopropyl methylphosphonate (DIMP). This suggested an application as sensors for the nerve agents sarin, soman and cyclosarin which release fluoride upon hydrolysis. Although no fluoride-induced response was observed in the UV-visible spectrum, binding to soman was determined by 1H NMR. DFT computational simulations suggested that the two crowns adopt different conformations in which both can bind fluoride but only the urea derivative can bind DMMP, DIMP and soman. The results show that, for this system, simulant- and soman-binding behaviours are in good agreement. 相似文献