排序方式: 共有34条查询结果,搜索用时 62 毫秒
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Tilson JL Naleway C Seth M Shepard R Wagner AF Ermler WC 《The Journal of chemical physics》2004,121(12):5661-5675
A valence full configuration interaction study with a polarized double-zeta quality basis set has been carried out for the lowest 49 electronic states of AmCl(+). The calculations use a pseudopotential treatment for the core electrons and incorporate a one-electron spin-orbit interaction operator. Electrons in the valence s, p, d, and f subshells were included in the active space. The resulting electronic potential energy curves are largely repulsive. The chemical bonding is ionic in character with negligible participation of 5f electrons. The molecular f-f spectroscopy of AmCl(+) arises essentially from an in situ Am(2+) core with states slightly redshifted by the presence of chloride ion. Am(+)+Cl asymptotes which give rise to the few attractive potential energy curves can be predicted by analysis of the f-f spectroscopy of isolated Am(+) and Am(2+). The attractive curves have substantial binding energies, on the order of 75-80 kcal/mol, and are noticeably lower than recent indirect measurements on the isovalent EuCl(+). An independent empirical correlation supports the predicted reduction in AmCl(+) binding energy. The energies of the repulsive curves are strongly dependent on the selection of the underlying atomic orbitals while the energies of the attractive curves do not display this sensitivity. The calculations were carried out using our recently developed parallel spin-orbit configuration interaction software. 相似文献
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Ab initio calculations are reported for the simplest heteronuclear metal cluster, LiBe. Full spin-orbit configuration interaction calculations in the context of relativistic effective core potentials lead to accurate potential energy curves for low-lying states. Results are compared with recent experimental observations and with all electron multi-reference configuration interaction calculations. 相似文献
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Identification of HcgC as a SAM‐Dependent Pyridinol Methyltransferase in [Fe]‐Hydrogenase Cofactor Biosynthesis
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Dr. Takashi Fujishiro Liping Bai Dr. Tao Xu Dr. Xiulan Xie Dr. Michael Schick Jörg Kahnt Prof. Dr. Michael Rother Prof. Dr. Xile Hu Dr. Ulrich Ermler Dr. Seigo Shima 《Angewandte Chemie (International ed. in English)》2016,55(33):9648-9651
Previous retrosynthetic and isotope‐labeling studies have indicated that biosynthesis of the iron guanylylpyridinol (FeGP) cofactor of [Fe]‐hydrogenase requires a methyltransferase. This hypothetical enzyme covalently attaches the methyl group at the 3‐position of the pyridinol ring. We describe the identification of HcgC, a gene product of the hcgA‐G cluster responsible for FeGP cofactor biosynthesis. It acts as an S‐adenosylmethionine (SAM)‐dependent methyltransferase, based on the crystal structures of HcgC and the HcgC/SAM and HcgC/S‐adenosylhomocysteine (SAH) complexes. The pyridinol substrate, 6‐carboxymethyl‐5‐methyl‐4‐hydroxy‐2‐pyridinol, was predicted based on properties of the conserved binding pocket and substrate docking simulations. For verification, the assumed substrate was synthesized and used in a kinetic assay. Mass spectrometry and NMR analysis revealed 6‐carboxymethyl‐3,5‐dimethyl‐4‐hydroxy‐2‐pyridinol as the reaction product, which confirmed the function of HcgC. 相似文献
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Bruins EE Bauer TS den Bok HW Duif CP van Hoek WC de Lange DJ Misiejuk A Papandreou Z Sichtermann EP Tjon JA Willering HW Yeomans DM Reike H Durek D Frommberger F Gothe R Jakob D Kranefeld G Kunz C Leiendecker N Pfeiffer G Putsch H Reichelt T Schoch B Wacker D Wehrmeister D Wilhelm M Jans E Konijn J de Vries R Furget C Voutier E Arenhövel H 《Physical review letters》1995,75(1):21-24
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Walter C. Ermler Yoon S. Lee Phillip A. Christiansen Kenneth S. Pitzer 《Chemical physics letters》1981,81(1):70-74
The first ab initio procedure for the treatment of spin-orbit coupling in molecules based on the use of relativistic effective potentials derived from Dirac-Fock atomic wavefunctions is presented. A rigorous definition for the spin-orbit operator is given and its use in molecular calculations discussed. 相似文献
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Ab initio Hartree–Fock calculations are reported for the chemisorption of K on Ag using three different types of clusters to model the system. Geometry optimization is done in 4 degrees of freedom. It is found that since there is an absence of complete charge transfer between the adsorbate and substrate, the interaction can be interpreted as being predominately covalent in nature. 相似文献
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Accurate SCF computations are reported on the Rydberg states of N2 of electron configurations , , and ---3σg2πg, also on the valence states of the configuration . The Rydberg state calculations supplement those of Lefebvre-Brion and Moser. A comparison is made between the states and the parallel set of states of the configuration. This comparison shows a sharp difference in the 1Σ+ states of the two configurations, the 1Σ+ state being very high in the latter but relatively low in the former configuration. Recknagel coefficients are given for the several states of the two configurations; as expected, these are much smaller for the configuration. Also, the 1Δ state is relatively lower for the latter configuration. 相似文献
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