排序方式： 共有77条查询结果，搜索用时 15 毫秒
51.
Bryantsev VS de Jong WA Cossel KC Diallo MS Goddard WA Groenewold GS Chien W Van Stipdonk MJ 《The journal of physical chemistry. A》2008,112(26):5777-5780
Theoretical calculations suggest a novel two-electron three-atom bonding scheme for complexation of O 2 with U(V) compounds, leading to the stabilization of superoxo complexes in the side-on (eta (2)) configuration. This binding motif is likely to play an important role in the oxidative processes involving trans-uranium compounds having valence 5f phi electrons. 相似文献
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Leavitt CM Wolk AB Kamrath MZ Garand E Van Stipdonk MJ Johnson MA 《Journal of the American Society for Mass Spectrometry》2011,22(11):1941-1952
We report vibrational predissociation spectra of the four protonated dipeptides derived from glycine and sarcosine, GlyGlyH+•(H2)1,2, GlySarH+•(D2)2, SarGlyH+•(H2)2, and SarSarH+•(D2)2, generated in a cryogenic ion trap. Sharp bands were recovered by monitoring photoevaporation of the weakly bound H2 (D2) molecules in a linear action regime throughout the 700–4200 cm–1 range using a table-top laser system. The spectral patterns were analyzed in the context of the low energy structures obtained
from electronic structure calculations. These results indicate that all four species are protonated on the N-terminus, and
feature an intramolecular H-bond involving the amino group. The large blue-shift in the H-bonded N–H fundamental upon incorporation
of a methyl group at the N-terminus indicates that this modification significantly lowers the strength of the intramolecular
H-bond. Methylation at the amide nitrogen, on the other hand, induces a significant rotation (~110o) about the peptide backbone. 相似文献
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中国环流器新一号装置总体联调 总被引：2，自引：1，他引：1
谈满秋 《核聚变与等离子体物理》1997,17(2):1-8
本文介绍中国环流器新一号装置工程总体联合调试的内容和主要结果。该装置总体联调是非常成功的，获得了重复性很好，环电流平顶宽的稳定平稳的放电波形，这对物理实验的开展非常有利。 相似文献
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Anbalagan V Silva AT Rajagopalachary S Bulleigh K Talaty ER Van Stipdonk MJ 《Journal of mass spectrometry : JMS》2004,39(5):495-504
The aim of this study was to investigate the dissociation patterns, and in particular the relative abundance of [b(3) + 17 + Cat](+), for peptides with C-termini designed to allow transfer of the -OH required to generate the product ion, but not necessarily as the most favored pathway. Working with the hypothesis that formation of a five-membered ring intermediate, including intramolecular nucleophilic attack by a carbonyl oxygen atom, is an important mechanistic step, several model peptides with general sequence AcFGGX were synthesized, metal cationized by electrospray ionization and subjected to collision-induced dissociation (CID). The amino acid at position X was one that either required a larger ring intermediate (beta-alanine, gamma-aminobutyric acid and epsilon-amino-n-caproic acid to generate six-, seven- or nine- membered rings, respectively) to transfer -OH, lacked a structural element required for nucleophilic attack (aminoethanol) or prohibited cyclization because of the inclusion of a rigid ring (p- and m-aminobenzoic acid). For Ag(+), Li(+) and Na(+) cationized peptides, our results show that amino acids requiring the adoption of larger ring intermediates suppressed the formation of [b(3) + 17 + Cat](+), while amino acids that prohibit cyclization eliminated the reaction pathway completely. Formation of [b(3) - 1 + Cat](+) from the alkali metal cationized versions was not a favorable process upon suppression or elimination of the [b(3) + 17 + Cat](+) pathway: the loss of H(2)O to form [M - H(2)O + Cat](+) was instead the dominant dissociation reaction observed. Multiple-stage dissociation experiments suggest that [M - H(2)O + Cat](+) is not [b(4) - 1 + Cat](+) arising from the loss of H(2)O from the C-terminus, but may instead be a species that forms via a mechanism involving the elimination of an oxygen atom from an amide group. 相似文献
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Osburn S Ochola S Talaty E Van Stipdonk M 《Rapid communications in mass spectrometry : RCM》2007,21(21):3409-3419
Formation of [bn+17+cat]+ is a prominent collision-induced dissociation (CID) pathway for Li+- and Na+-cationized peptides. Dissociation of protonated and Ag+-cationized peptides instead favors formation of the rival bn+/[bn-1+cat]+ species. In this study the influence of a 4-aminomethylbenzoic acid (4AMBz) residue on the relative intensities of [b(3)-1+cat]+ and [b(3)+17+cat]+ fragment ions was investigated using several model tetrapeptides including those with the general formula A(4AMBz)AX and A(4AMBz)GX (where X=G, A, V). For Li+- and Na+-cationized versions of the peptides there was a significant increase in the intensity of [b(3)-1+cat]+ for the peptides that contain the 4AMBz residue, and in some cases the complete elimination of the [b(3)+17+cat]+ pathway. The influence of the 4AMBz residue may be attributed to the fact that [b(3)-1+cat]+ would be a highly conjugated species containing an aromatic ring substituent. Comparison of CID profiles generated from Na+-cationized AAGV and A(4AMBz)GV suggests an apparent decrease in the critical energy for generation of [b(3)-1+Na]+ relative to that of [b(3)+17+Na]+ when the aromatic amino acid occupies a position such that it leads to the formation of the highly conjugated oxazolinone, thus leading to an increase in formation rate for the former compared to the latter. 相似文献
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Schoendorff G de Jong WA Van Stipdonk MJ Gibson JK Rios D Gordon MS Windus TL 《Inorganic chemistry》2011,50(17):8490-8493
Recent gas-phase experimental studies suggest the presence of hypercoordinated uranyl complexes. Coordination of acetone (Ace) to uranyl to form hypercoordinated species is examined using density functional theory (DFT) with a range of functionals and second-order perturbation theory (MP2). Complexes with up to eight acetones were studied. It is shown that no more than six acetones can bind directly to uranium and that the observed uranyl complexes are not hypercoordinated. In addition, other more exotic species involving proton transfer between acetones and species involving enol tautomers of acetone are high-energy species that are unlikely to form. 相似文献
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