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101.
102.
103.
Brad M. Rosen Virgil Percec 《Journal of polymer science. Part A, Polymer chemistry》2007,45(21):4950-4964
Atom transfer radical polymerization (ATRP) and single electron‐transfer living radical polymerization (SET‐LRP) both utilize copper complexes of various oxidation states with N‐ligands to perform their respective activation and deactivation steps. Herein, we utilize DFT (B3YLP) methods to determine the preferred ligand‐binding geometries for Cu/N‐ligand complexes related to ATRP and SET‐LRP. We find that those ligands capable of achieving tetrahedral complexes with CuI and trigonal bipyramidal with axial halide complexes with [CuIIX]+ have higher energies of stabilization. We were able to correlate calculated preferential stabilization of [CuIIX]+ with those ligands that perform best in SET‐LRP. A crude calculation of energy of disproportionation revealed that the same preferential binding of [CuIIX]+ results in increased propensity for disproportionation. Finally, by examining the relative energies of the basic steps of ATRP and SET‐LRP, we were able to rationalize the transition from the ATRP mechanism to the SET‐LRP mechanism as we transition from typical nonpolar ATRP solvents to polar SET‐LRP solvents. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 4950–4964, 2007 相似文献
104.
Aurelien Drezet 《Pramana》2007,68(3):389-396
In a paper by Home and Agarwal [1], it is claimed that quantum nonlocality can be revealed in a simple interferometry experiment
using only single particles. A critical analysis of the concept of hidden variable used by the authors of [1] shows that the
reasoning is not correct.
相似文献
105.
D. Nuzillard S. Bourg J.-M. Nuzillard 《Journal of magnetic resonance (San Diego, Calif. : 1997)》1998,133(2):358-363
The concept of blind source separation is described and examples of its use in 1D and 2D NMR spectroscopy are presented. The goal of this data processing method is to extract the spectra of components molecules when only mixtures are available. 相似文献
106.
本文将布拉格方程推广应用到高聚物的结构研究中,得到了经不同剂量辐照的聚乙烯单晶的长周期,并辅以示差扫描量热法研究了γ-射线辐照对聚乙烯单晶结构的影响. 相似文献
107.
The adsorption of CN on Cu(1 1 1), Ni(1 1 1) and Ni(1 0 0) has been investigated using density functional theory (DFT). While experimental studies of CN on Cu(1 1 1) show the molecular axis to be essentially parallel to the surface, the normally-preferred DFT approach using the generalised gradient approximation (GGA) yields a lowest energy configuration with the C-N axis perpendicular to the surface, although calculations using the local density approximation (LDA) do indicate that the experimental geometry is energetically favoured. The same conclusions are found for CN on Ni(1 1 1); on both surfaces bonding through the N atom is always unfavourable, in contrast to some earlier published results of ab initio calculations for Ni(1 1 1)/CN and Ni(1 0 0)/CN. The different predictions of the GGA and LDA approaches may lie in subtly different relative energies of the CN 5σ and 1π orbitals, a situation somewhat similar to that for CO adsorbed on Pt(1 1 1) which has proved challenging for DFT calculations. On Ni(1 0 0) GGA calculations favour a lying-down species in a hollow site in a geometry rather similar to that found experimentally and in GGA calculations for CN on Ni(1 1 0). 相似文献
108.
Jorge F. J. Coelho Ana M. F. P. Silva Anatoliy V. Popov Virgil Percec Mariana V. Abreu Pedro M. O. F Gonalves M. H. Gil 《Journal of polymer science. Part A, Polymer chemistry》2006,44(9):2809-2825
Living radical polymerization of n‐butyl acrylate was achieved by single electron transfer/degenerative‐chain transfer mediated living radical polymerization in water catalyzed by sodium dithionate. The plots of number–average molecular weight versus conversion and ln[M]0/[M] versus time are linear, indicating a controlled polymerization. This methodology leads to the preparation of α,ω‐di(iodo) poly (butyl acrylate) (α,ω‐di(iodo)PBA) macroinitiators. The influence of polymerization degree ([monomer]/[initiator]), amount of catalyst, concentration of suspending agents and temperature were studied. The molecular weight distributions were determined using a combination of three detectors (TriSEC): right‐angle light scattering (RALLS), a differential viscometer (DV), and refractive index (RI). The methodology studied in this work represents a possible route to prepare well‐tailored macromolecules made of butyl acrylate in an environmental friendly reaction medium. Moreover, such materials can be subsequently functionalized leading to the formation of different block copolymers of composition ABA. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 2809–2825, 2006 相似文献
109.
Q. Cui 《Theoretical chemistry accounts》2006,116(1-3):51-59
Efficient vectorial processes such as the transduction of bioenergy and signals are characteristics that strikingly distinguish living systems from inanimate materials. Recent developments in biophysical and biochemical techniques have provided new information about the structure, dynamics and interaction of biomolecules involved in vectorial life processes at multiple length and temporal scales. This wealth of data makes it possible to carry out theoretical and computational studied of key mechanistic questions associated with complex life processes at an unprecedented level. Using two “vectorial biomolecular machines”, myosin and cytochrome c oxidase, as examples, we discuss the identification of interesting and biologically relevant questions that require thorough theoretical analysis. Technical challenges and recent progress related to these theoretical investigations are briefly summarized 相似文献
110.
Solid state laser (SSL) powers can be realistically scaled when pumped by a real, efficient and multimode pulse. In this work,
a fourth-order super-Gaussian pulse was assumed as a pump for SSL’s and a complete analytical expression for the thermal phase
shift is given. Moreover, the focal length of thermal lens in paraxial ray approximation regime was studied. The results when
applied to a Ti: sapphire crystal show an appreciable correction for abberation compared to a top-hat pulse. 相似文献