We report a detailed dynamics study on the mode-specificity of Cl + C2H6 → HCl C2H5 H-abstraction reaction. perform quasi-classical trajectory simulations using recently developed high-level ab initio full-dimensional potential energy surface by exciting five different vibrational modes ethane at four collision energies. find that all studied excitations, except CC-stretching mode, clearly prom...

Abstract C 17 H 14 N 2 O 6 S·C 3 7 NO, triclinic, P 1 ‾ $P\overline{1}$ (no. 2), a = 5.4146(4) Å, b 11.7925(8) c 16.9527(12) α 85.238(2)°, β 86.674(4)°, γ 78.959(2)°, V 1057.77(13) Å , Z 2, R gt ( F ) 0.0418, wR ref 0.1175...

The crystal structure of meglumine diatrizoate has been solved and refined using synchrotron X-ray powder diffraction data optimized density functional theory techniques. Meglumine crystallizes in space group P2 1 (#4) with a = 10.74697(4), b 6.49364(2), c 18.52774(7) Å, β 90.2263(3), V 1292.985(5) Å 3 , Z 2. Two different structures, which yielded essentially identical refinement residuals pos...