Structure, Stability and Vibrational Spectra of LaC_5~n(n=-1,0,+1) Clusters

用密度泛含方法研究了ＬａＣ５ｎ（ｎ＝－１，０，＋１）分子簇的结构和稳定性及振动光谱，对这个六原子体系提出了三种可能构型，点群结构为Ｃ２ｖ对称性．第一个构型为Ｌａ接在弯曲的Ｃ５链上，第二个是Ｌａ通过二个键与Ｃ５环相连第三个是Ｌａ通过一个键与Ｃ５环相连；结果表明，第一个构型即当Ｌａ接在弯曲的Ｃ５链上时能量最低．振动光谱分析指出，当ｎ＝－１时，第二个构型为局域极小值；当ｎ＝＋１时，第一个和第二个构型为局域极小值；对ｎ＝０，局域极小值没有找到．     

LaC_3~n(n=-1,0,+1)分子簇的理论研究(英文)

用密度泛函方法研究了ＬａＣ３ｎ（ｎ＝－１，０，＋１）分子簇的结构和稳定性，对这个四原子体系，提出了５种可能构型，其中３种具有Ｃ２ｖ对称性，２种为Ｃ∞ｖ对称性．在Ｃ２ｖ对称性结构中，其中１个为Ｌａ接在弯曲的Ｃ３链上，第２个是Ｌａ通过２个键与Ｃ３环相链，第３个是Ｌａ通过１个键与Ｃ３环相连；在Ｃ∞ｖ对称性中，第１个Ｌａ接在Ｃ３链的一端，而在第２个构型中，Ｌａ被插入在Ｃ３链中．结果表明，环状结构当Ｌａ接在弯曲的Ｃ３链上的是局域极小值并且最稳定     

“(Diphosphine)Nickel”‐Catalyzed Negishi Cross‐Coupling: An Experimental and Theoretical Study

The use of a strongly donating “(bis‐dialkylphosphine)Ni” fragment promotes the catalytic coupling of a large range of ArCl and ArZnCl derivatives under mild conditions. Stoichiometric mechanistic investigations and DFT calculations prove that a Ni⁰/Ni^II cycle is operative in this system.     

Modeling intercalation through the sandwich‐type interactions between benzene and 14 polyaromatic molecules: DFT and ab initio results

We use second order Moller Plesset perturbation theory and several density functional theory methods to calculate the counterpoise corrected electronic interaction energies between benzene and a series of polyaromatic molecules. These systems serve as a simple model for DNA intercalation. We show that addition of nitrogen atoms to the polyaromatic molecules always increases sandwich‐type interactions, and that, of the density functional theory methods studied, only SVWN can mimic the interaction energies and optimal separations obtained with perturbation theory. SVWN reproduces the optimal molecular distances obtained with perturbation theory very well, and often comes within less than 10% of the interaction energy. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008     

Fluorogenic Thorium Sensors Based on 2,6‐Pyridinedicarboxylic Acid‐Substituted Tetraphenylethenes with Aggregation‐Induced Emission Characteristics

A novel fluorescent sensor based on tetraphenylethene (TPE) modified with 2,6‐pyridinedicarboxylic acid (PDA) that shows aggregation‐induced emission (AIE) characteristics for thorium recognition with remarkable fluoresence enhancement response has been synthesized. This sensor is capable of visually distinguishing Th⁴⁺ among lanthanides, transition metals, and alkali metals under UV light. Th⁴⁺ can be detected by the naked eye at ppb levels owing to the AIE phenomenon. The sensor showed high selectivity for Th⁴⁺ compared to all other metals tested, and this recognition displayed good anti‐interference qualities. This study represents the first application of a AIE fluorescence sensor in actinide metal recognition and it has potential applications in environmental systems for thorium ion detection.