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( 1 ) C 6 H 2 N 3 O 7  –  · C 5 H 12 NO 2  + , Mr = 346.26,  P 2 1 / c ,  a  = 7.2356(6),  b  = 10.5765(9),  c  = 19.593(2) Å,  β  = 95.101(6)°,  V  = 1493.5(2) Å 3 ,  Z  = 4,  R  1  = 0.0414; ( 2 ) C 6 H 2 N 3 O 7  –  · C 6 H 8 NO + , Mr = 338.24,  P 2 1 / n ,  a  = 7.8713(5),  b  = 6.1979(7),  c  = 28.697(3) Å,  β  = 90.028(7)°,  V  = 1400.0(2) Å 3 ,  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.

zeitschrift für kristallographie

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