In this study, a coupled-channel (CC) analysis of the elastic and the inelastic scattering of 20.4 MeV polarized protons from
a 64Zn target leading to the deformed 2 + , 3−, 22+2_2^+ states was performed. The CC potential parameters and the deformation parameters of the excited states corresponding to the
best fit to the experimental differential cross-sections and the analysing powers data were determined. For 22+2_2^+ excited state, a mixed type was used and a good fit to the data was provided. The CC calculation results were compared to
the pure distorted wave Born approximation (DWBA) calculation results which were calculated using the new parameters. All
calculations were conducted using the computer code ECIS06. 相似文献
Summary: Computational chemistry is a valuable complement to experiments in the study of polymerization processes. This article reviews the contribution of computational chemistry to understanding the kinetics and mechanism of reversible addition fragmentation chain transfer (RAFT) polymerization. Current computational techniques are appraised, showing that barriers and enthalpies can now be calculated with kcal accuracy. The utility of computational data is then demonstrated by showing how the calculated barriers and enthalpies enable appropriate kinetic models to be chosen for RAFT. Further insights are provided by a systematic analysis of structure‐reactivity trends. The development of the first computer‐designed RAFT agent illustrates the practical utility of these investigations.
Thioketones are demonstrated to be suitable agents for controlling free radical polymerization processes: the polymerizations carry (pseudo) living characteristics indicating that the control process is induced by a persistent radical effect. 相似文献
A new three-step route to azaspirocycles involving the organolithium-mediated conversion of beta-alkoxy aziridines into substituted cyclopentenyl amines, hydroboration, and cyclization has been developed. The methodology is utilized in the construction of the pentacyclic ring system of cephalotaxine. [reaction: see text] 相似文献
The organolithium-mediated conversion of cyclic trans-β-methoxy aziridines and cis-β-methoxy aziridines with a tertiary alkoxy group adjacent to the aziridine into the corresponding substituted allylic sulfonamides is reported. In all cases, unexpected products were observed and the reactivity was completely different from other related cis-β-methoxy aziridines. The product distributions are highly dependent on the organolithium reagent employed and the structure of the methoxy aziridine Thus, together with our previous reports, the full scope and limitations of this approach to allylic sulfonamides are established. 相似文献
Recently, the notion of an S-metric space is defined and extensively studied as a generalization of a metric space. In this paper, we define the notion of the S∞-space and prove its completeness. We obtain a new generalization of the classical "Picard Theorem". 相似文献
[structure: see text] High level ab initio molecular orbital calculations confirm experimental indications that the effect of alkyl substituents (R = Me, Et, i-Pr, t-Bu) on R-X bond dissociation energies varies considerably according to the nature of X. A simple qualitative explanation in terms of valence-bond theory is presented, highlighting the increasing importance of the stabilization of R-X by the ionic R(+)X(-) configuration for electronegative X substituents (such as F, OH, and OCH(3)). 相似文献