The ligand-ligand and spin-orbit interactions in Fe(phen) 3 +2 and Ru(phen) 3 +2 ions

To explain the differences in the spectral properties of the complex ions (–)-Fe(phen) ₃ ⁺² and (–)-Ru(phen) ₃ ⁺² the interaction between the ligands and spin-orbit coupling energies have been calculated. It is shown that the spinorbit coupling energy in case of Ru(II) complex is more important than the ligand-ligand interaction. This leads to a sequence of the lowest excited states ³A₂<¹A₂<¹E.     

聚苯乙烯紫精树脂的制备及其电子转移催化诱导邻氯硝基苯还原

报道了一种制备聚苯乙烯紫精树脂的新方法，首先将氯甲基化聚苯乙烯树脂与４，４＇－联吡啶反应，交吡啶结构引入树骨架，然后与氯化苄反应得到含紫精结构的树脂，将所得树脂作为电子转移催化剂应用于邻氯硝基苯还原。结果表明：含紫精结构的树具有在室温下诱导邻氯硝基苯还原生成邻氯苯胺的功能，催化活性与其结构有关，树脂可重复使用。     

Electron transfer with TD-Split, a linear response time-dependent method

We present a simple method, time-dependent split (TD-Split) for A → B electron transfer by a TD evaluation of the lowest excitation energy from the ground state of the combined (AB)⁻ system. As an example, we study transfer between substituted fullerenes, primarily PCBM. Electron transfer in such fullerene systems is important as it is often the bottleneck in organic solar cells. The TD-Split method is described in detail, including numerical linearization which reduces the number of required iterations, and comparison to other possible approaches. We also compare to other molecules such as C₆₀Me₅H, and find similar trends as experiment.     

Fundamentals and development of high‐efficiency supported catalyst systems for atom transfer radical polymerization

Atom transfer radical polymerization (ATRP) is a controlled/living radical polymerization process developed a decade ago that allows the synthesis of tailored macromolecules. It has been widely used in the laboratory for polymer synthesis since but little use has been made of it at the industrial scale for polymer production. This is due to the low activity of the ATRP catalyst that is central to the process. Much work has been done over the years to overcome this challenge, and the greatest successes have been achieved through catalyst supporting and recycling. We present here a historical account of the development of supported ATRP catalysts while shedding light on their present and future challenges. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 553–565, 2007     

Ab initio calculation of the electronic coupling element in bimetallic model compounds [M---L---M], M = Be, Mg, Zn; L = O, S, ---CH2---, ---CC---; electron correlation effects and dependence on the bridge nature

Ab initio calculations of the electron-transfer matrix element V_ab in bimetallic model systems [M---M]⁺ and [M---L---M]⁺ with M = Be, Zn and L = O, S, ---CH₂--- and ---CC---, are reported. Electron correlation effects are estimated through a second-order method in which only the differential space contributing to the transfer integral H_ab is considered. V_ab is found to be noticeably larger for bridged systems, showing that the through bond mechanism is pre-eminent in these systems. In most of the calculations, electron correlation contributions are found to increase V_ab, the corrections in some cases being as large as 35%. Analysis of the second-order contributions in these cases shows that intruder states involving ligand or metal ligand excitations strongly mix with the zeroth-order model wave functions.     

The rotatory strengths of the electron-transfer transitions of the Tris-(1,10-phenanthroline)ruthenium(II) ion

In the present paper the rotatory strengths of the electron-transfer transitions observed in the spectrum of the complex ion (–)-Ru(phen)₃ ⁺² (phen = 1,10-phenanthroline) have been calculated theoretically. In the development of the calculation the coupled chromophore model has been used.     

B and collider physics: Working group report

This report summarises the work done during WHEPP-6 (Institute of Mathematical Sciences, Chennai, India, Jan 3–15, 2000) in Working group on ‘B and collider physics’.