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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
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C. C. Carvalho
Published/Copyright:
September 25, 2009
Abstract
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.
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Published Online: 2009-9-25
Published in Print: 2003-8-1
© 2003 Oldenbourg Wissenschaftsverlag GmbH
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Articles in the same Issue
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- Electron crystallography of zeolites. 2. Mordenite and the role of secondary scattering on structure determination
- Rietveld refinement of incommensurate low tridymite
- Crystal structure determination of systematically intergrown compounds: Li5(OH)2Br3 and Li2(OH)Br
- Wickenburgite, a double-layer silicate Pb3Al[6][Ca[6]Al[4]Si[4]10O27(H2O)3]·H2O: Crystal chemistry and thermal behaviour
- Natural and synthetic compounds with kröhnkite-type chains. An update
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- 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
- The twinned and disordered crystal structure of tetrakis(triphenylphosphine)silver(I)bis(trifluoroacetato)triphenylstannate(IV)
