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Full-Text Articles in Chemistry
Molecular-Dynamics Study Of Phase Transitions In Alkali Azides, M. M. Ossowski, John R. Hardy, Robert W. Smith
Molecular-Dynamics Study Of Phase Transitions In Alkali Azides, M. M. Ossowski, John R. Hardy, Robert W. Smith
Physics Faculty Publications
An account is presented of our studies of the order-disorder phase transitions in KN3, RbN3, and CsN3. These are based on parameter-free interionic potentials based on the Gordon-Kim modified electron-gas formalism extended to molecular ions. We performed static structural relaxations and supercell molecular dynamics and predicted with reasonable accuracy the temperatures for the onset of the transitions. In particular, we address the question of how the N3- ions reorient to yield the transitions. We found the existence of NaCl-type high-temperature phases in disordered KN3 and RbN3 and argue that this …
Synthesis And Antimalarial Activity Of 11 Dispiro-1,2,4,5-Tetraoxane Analogues Of Wr 148999. 7,8,15,16-Tetraoxadispiro[5.2.5.2]Hexadecanes Substituted At The 1 And 10 Positions With Unsaturated And Polar Functional Groups, Yuxiang Dong, F. Hoffmann-Laroche Ltd., Jacques Chollet, Ronald Kaminsky, James K. Wood, Jonathan L. Vennerstrom
Synthesis And Antimalarial Activity Of 11 Dispiro-1,2,4,5-Tetraoxane Analogues Of Wr 148999. 7,8,15,16-Tetraoxadispiro[5.2.5.2]Hexadecanes Substituted At The 1 And 10 Positions With Unsaturated And Polar Functional Groups, Yuxiang Dong, F. Hoffmann-Laroche Ltd., Jacques Chollet, Ronald Kaminsky, James K. Wood, Jonathan L. Vennerstrom
Chemistry Faculty Publications
Eleven novel dispiro-1,2,4,5-tetraoxanes 3 bearing unsaturated and polar functional groups were designed to enhance the oral antimalarial activity of the prototype tetraoxane 2 (WR 148999). With the exception of 3g and 3h, tetraoxanes 3 were available via the peroxidation of corresponding cyclohexanone derivatives in H2SO4/CH3CN. Tetraoxanes 3g and 3h were prepared by hydrolysis of ester tetraoxanes 3e and 3i, respectively. Five of the 11 tetraoxanes were inactive, but six tetraoxanes had IC50 values of 6-26 nM against the K1 and NF54 strains of Plasmodium falciparum compared to corresponding IC50 values of 28 and 39 nM for …