In-source decay (ISD) in matrix-assisted laser desorption/ionization (MALDI) shares some similarities with the novel fragmentation technique electron capture dissociation (ECD). In both reactions, the otherwise strong N-C(alpha) bond is cleaved, forming fragment ions of the c and z types, while labile posttranslational modifications are preserved. Therefore, it is tempting to assume that ISD an...

FOX-7 (1,1-diamino-2,2-dinitroethylene) recently is expected as a relatively new energetic material with high-performance and low sensitivity. The RHF and MP2 levels and DFT method with B3LYP functional with aug-cc-pVDZ basis set have been used for obtaining equilibrium geometry and Rho function (electron density distribution). By the aid of fundamental physical theorems implemented in the ...

Facilitated SO4(2-) transfers by hydrogen bond-forming ionophores are investigated across the nitrobenzene (NB)-water interface by using polarography with a dropping electrolyte electrode. Bis-thiourea 1, alpha,alpha'-bis(N'-p-nitrophenylthioureylene)-m-xylene, is found to significantly facilitate the transfer of the highly hydrophilic SO4(2-) whereas its counterpart, N-(p-nitrophenyl)-N'-propy...

The internal strain in cyclic amides are explained as a factor of resonance that are effected on the bond length C-N  and are a major factor of rates of hydrolysis. The cyclic amides in this study are optimized by Gaussian program and the bond length of C-N in the rings are studied by HF/6-31G*.

objective: the aim of this in vitrostudy was to evaluate the effect of the type of solvent in silane solution on microtensile bond strength of fiber posts to composite resin cores af-ter application of 24% hydrogen peroxide. materials and methods: eighteen white fiber posts, immersed in 24% hydrogen peroxide were divided into three groups (n=6). in the group a post surfaces were silanized with ...

a fragment of histidine rich protein ii (hrp ii 215-236) was investigated by 14n and 17o electric field gradient, efg, tensor calculations using dft. this study is intended to explore the differences between 310-helix and α-helix of hrpii both in the gas phase and in solution. to achieve the aims, the 17o and 14n nqr parameters of a fragment of hrpii (215-236) for both structures are calculated...

The internal strain in cyclic amides are explained as a factor of resonance that are effected on the bond length C-N  and are a major factor of rates of hydrolysis. The cyclic amides in this study are optimized by Gaussian program and the bond length of C-N in the rings are studied by HF/6-31G*.  

The internal strain in cyclic amides are explained as a factor of resonance that are effected on the bond length C-N and are a major factor of rates of hydrolysis. The cyclic amides in this study are optimized by Gaussian program and the bond length of C-N in the rings are studied by HF/6-31G*.