Items for "(Hyper)polarizability"

Structure characterization of molecular complexes for non-linearoptical materials. II. 1 : 1 complexes of 4-methyl-morfoline-N-oxide (1) and 3-picoline-N-oxide (2) with 2,4,6-trinitrophenol, studied by X-ray, AM1 and DFT calculations

(1) C₆H₂N₃O₇^– · C₅H₁₂NO₂⁺, Mr = 346.26, P2₁/c, a = 7.2356(6), b = 10.5765(9), c = 19.593(2) Å, β = 95.101(6)°, V = 1493.5(2) ų, Z = 4, R₁ = 0.0414; (2) C₆H₂N₃O₇^– · C₆H₈NO⁺, Mr = 338.24, P2₁/n, a = 7.8713(5), b = 6.1979(7), c = 28.697(3) Å, β = 90.028(7)°, V = 1400.0(2) ų, Z = 4, R₁ = 0.0416...

Keywords: Supramolecular synthesis, Hydrogen bond, Picrate, (Hyper)polarizability, Semiempirical AM1