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Crystal structure and vibrational analyses of nonlinear optical L-histidinium trifluoroacetate single crystals

L-histidinium trifluoroacetate {LHTFA; ((C3N2H4) CH2CH (NH3) (CO2)) + CF3COO − }, single crystals were grown by slow evaporation of an aqueous solution at room temperature. It crystallizes in a noncentrosymmetric space group of P1 of the triclinic system, with a = 5.1724(6) Å, b = 8.8183(12) Å, c = 12.481(3) Å, α = 96.193(17)°, β = 99.853(13)°, γ = 102.106(13)° and V = 542.26(16) Å 3 . The structure was solved from 2063 unique reflections with a final residue factor ‘R’ of 0.038. There are two histidine cations and two trifluoroacetate anions in the asymmetric unit. The protonated cations and deprotonated anions are linked by a number of intermolecular N–H ... O hydrogen bonds to form a three-dimensional network. The relative powder second harmonic generation (SHG) efficiency has been evaluated and found as deff = 0.84 deff (KDP). http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Main Group Chemistry IOS Press

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