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

Article type: Research Article

Authors: Mathivanan, V. | Gokul Raj, S. | Ramesh Kumar, G. | Raghavalu, T. | Mohan, R. | Suriya Kumar, K. | Kovendhan, M. | Varghese, B.

Affiliations: Department of Physics, Presidency College, Chepauk, Chennai 600 005, India | Sophisticated Analytical Instrument Facility, IIT, Chennai 600 025, India

Note: [] Corresponding author. E-mail: [email protected]

Abstract: 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) Å3. 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).

Keywords: L-histidinium trifluoroacetate, Single crystal, Hydrogen bond, FT-IR, FT-Raman, Second harmonic generation

DOI: 10.1080/10241220701456180

Journal: Main Group Chemistry, vol. 5, no. 3, pp. 191-202, 2006