Molecular structures proton ordering model

In order to study the possible reasons and mechanisms of the catalytic activity of conducting polymers (CP), the electronic structure of some molecular CPs clusters and its adsorption complexes with oxygen were modeled [6], In the CP-O2 complex, the CP surface is an electron density donor. For example, in the case of PANI, the bond orders in adsorbed O2 molecules decrease by about 30%, and the bond lengths L increase by about 24%. Thus, the adsorbed O2 molecules have a fairly high degree of activation and can readily interact with the protons. 

In order to clarify the relationship between cross peaks and carbon proton inter-atomic distances, molecular model for the anti-parallel p-sheet conformation of PG and PLV have been calculated using reference data (Wiithrich, et al.)117 by the X-PLOR 3.1 program, and we measured the carbon-proton distances from the modeled structure (Table 14). The distances between the carbons and their directly bonded protons are ca. 1.1 A and their signals can be observed in the FSLG C H HETCOR spectrum with contact time of 0.2 ms. Further, in the FSLG C H HETCOR spectrum with a contact time of 0.5 ms the signals corresponding... 

In order to approach this problem, we must first identify the structure of the starting compound when the acidic proton is oriented fraws-periplanar to the bromide. The relevant configuration is illustrated below and can be visualized using molecular models. 

Molecular mechanics (MM), molecular dynamics (MD), and Monte-Carlo (MC) methods were employed to simulate the adsorption of methane, ethane, propane and isobutane on silicalite and HZSM-5. The silicalite was simulated using the same cluster-model adopted in the diffusion calculations. The H-ZMS-5 structure was constructed according to the procedure suggested by Vetrivel et al. [32], which consists in replacing one atom at the channel intersection by and protonating the oxygen atom bridging the Ta and Tg sites in order to preserve the lattice neutrality. 

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