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Cristina C. Carvalho, A. J. Camargo, Maurício Vega-Teijido, Paulo C. Isolani, G. Vicentini, Julio Zukerman-Schpector

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

C₆H₂N₃O₇^– · C₉H₈NO⁺ (1), Mr = 374.27, P2₁/c, a = 8.2606(9), b = 9.2574(9), c = 19.906(2) Å, β = 91.441(8)°, Z = 4, R₁ = 0.0405. C₆H₂N₃O₇^– · C₆H₇N₂O⁺, (2), Mr = 351.24, P2₁/n, a = 14.3064(6), b = 7.4451(7), c = 14.7209(7) Å, β = 116.626(3)°, Z = 4, R₁ = 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, Oldenbourg Wissenschaftsverlag

Print ISSN: 0044-2968
Volume: 218, 08/2003
Pages: 575

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