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C 6 H 2 N 3 O 7  – ·C 9 H 8 NO +  ( 1 ), Mr = 374.27,  P 2 1 / c ,  a  = 8.2606(9),  b  = 9.2574(9),  c  = 19.906(2) Å,  β  = 91.441(8)°,  Z  = 4,  R  1  = 0.0405. C 6 H 2 N 3 O 7  – ·C 6 H 7 N 2 O + , ( 2 ), Mr = 351.24,  P 2 1 / n ,  a  = 14.3064(6),  b  = 7.4451(7),  c  = 14.7209(7) Å,  β  = 116.626(3)°,  Z  = 4,  R  1  = 0.0385. The packing units in both compounds consist of hydrogen bonded cation-anion pairs. The basic first and second-level graph set analysis are given. The (hyper)polarizabilities have been calculated for the crystallographic and optimized molecules, by the semi-empirical quantum method AM1.

zeitschrift für kristallographie - crystalline materials

Structure characterization of molecular complexes for non-linear optical materials I. X-ray analysis and AM1 calculations of 1 : 1 complexes of 8-hydroxiquinoline (1) and isonicotinamide (2) with 2,4,6-trinitrophenol