Structure characterization of molecular complexes for non-linear optical materials. II. 1:1 complexes of 4-methyl-morpholine-iV-oxide (1) and 3-picoline-Af-oxide (2) with 2,4,6-trinitrophenol, studied by X-ray, AMI and DFT calculations

摘要

(1) C_6H_2N_3O_7~- · C_5H_(12)NO_2~+, Mr = 346.26, P2_1/c, a = 7.2356(6), b = 10.5765(9), c = 19.593(2) A, β = 95.101(6)°, V= 1493.5(2)A~3, Z = 4, R_1 = 0.0414; (2) C_6H_2N_3O_7~- · C_6H_8N_O~+, Mr = 338.24, P2xln, a = 7.8713(5), b = 6.1979(7), c = 28.697(3) A, β= 90.028(7)°, V= 1400.0(2) A3, Z = 4,Ry = 0.0416. The packing units in both compounds consist of hydrogen bonded cation-anion pairs. The (hyper)polarizabilities have been calculated for the crystallographic and optimized molecules, by AMI and at the DFT/B3LYP(6-31G**) level.