Open‐cage fullerenes as tailor‐made container for a single water molecule

Water is the most important liquid on earth. Clusters of water have been investigated extensively in an effort to understand the bulk property of water. But the behavior of single water molecule without H‐bond has been rarely studied. Open‐cage [60]fullerenes have been shown to trap a single water molecule selectively over molecules with comparable size and act as the smallest “water bottle”. Copyright © 2013 John Wiley & Sons, Ltd.     

Sedimentary process inferences from Humic substances analysis and deposition rates (Western Ross Sea,Antarctica)

The first 40?cm of sediment of three basins in the Ross Sea were sampled using a box corer. Site Y1 was located close to the coast in Terra Nova Bay; the sediment of site Y3 was collected in a more distal basin in the central sector of the Ross Sea; finally site Y5 was sampled in the deepest zone of the Joides Basin.

Sediment cores were sliced and analysed with a depth resolution of 2–4.5?cm. The distribution of humic substances and their structural features along the cores were determined and related to the pattern of Total Organic Carbon (TOC) and sedimentological data. The grain size distribution and the ²¹⁰Pb inventories allow the sediment of the study sites to be characterised.

The humic substance content in the sediment decreases, with a change in slope between 23 and 26?cm at Y1, between 12 and 15?cm at Y3 and constant values with further depth. At Y5 the depth profile of humic substance content shows constant values in the upper 17?cm and values decrease with further depth. The pattern of humic substance yield is similar to that found for TOC. The analysis of the elemental composition of the humic acids extracted from different sediment depths shows an increasing C/N atomic ratio at sites Y1 and Y3 and constant values along the Y5 core. The depth profile of the C/N atomic ratio is confirmed by the changes observed in the structural characterisation and indicates a shift from the freshly deposited organic matter on the sediment surface to more humified material (humin). The results obtained highlight a different sedimentation rate at the three sites as deduced from sedimentological analysis.     

降温过程对Au24Cu19合金团簇结构变化影响

采用基于嵌入原子法的正则系综NVT分子动力学方法在原子尺度上计算了包含24个金原子和19个铜原子的Au24Cu19双金属团簇在急冷和连续降温过程中的结构演化.根据原子平均势能、主要原子键对数目以及原子堆积结构随温度的变化表明，随着温度的降低，团簇表现为铜原子在内，金原子和少量铜原子包覆在外的构型.在温度被降低到较高温度区间时，急冷降温过程中，键对数目呈高-低振荡变化；连续冷却过程中，键对数目则呈低-高振荡变化.在温度较低的区间，直至400K，这两个冷却条件下的键对数目表现为同步变化.     

Structure-Directing Roles of Organic Molecules in the Formation of Aluminosilicate and Aluminophosphate Molecular Sieves Revealed by 2D 1H DQ-SQ NMR Spectroscopy

Understanding of crystallization mechanisms of molecular sieves is driven by the broad range of usefulness and unique properties they possess. It is still difficult to obtain information related to the crystallization mechanism of molecular sieves, partly because the materials are generally prepared under hydrothermal conditions and the whole reaction happens in the “black box” autoclave. In this work, 2D ¹H DQ-SQ NMR results clearly demonstrate that it is not only the electrostatic interactions between organic structure-directing agents (OSDAs) and the framework, but also the correlation among OSDAs playing the dominant structural directing roles during the crystallization process. Our fundamental understanding of the crystallization mechanism of molecular sieves could be of great value to design and synthesize new molecular sieves with desirable structural properties.     

基态BF、BCl分子的结构与谐振频率的计算

应用密度泛函理论B3LYP和B3P86等多种计算方法,采用6-311g(d,f)、6-311++g(d,p)、6-311++g(3df,3pd)和aug-cc-pvdz多种基组分别对BF、BCl分子结构进行几何优化,选用最优基组对BF和BCl分子的几何结构、光谱特性进行进一步计算.计算结果表明,BF和BCl分子平衡核间距分别为0.126 26 nm和0.171 54nm,谐振频率分别为1 410.44 cm-1和838.06 cm-1,BF、BCl分子的平衡间距与实验数据符合得很好.