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

Abstract

(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) Å3, Z = 4, R 1 = 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) Å3, Z = 4, R 1 = 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 AM1 and at the DFT/B3LYP(6-31G**) level.