Inducing polarity in [VO3]nn- chain compounds using asymmetric hydrogen-bonding networks

Matthew D. Smith 13
Samuel M. Blau 12
Kelvin B. Chang 10
Alexander J. Norquist, Haverford College


One centrosymmetric and a pair of polar noncentrosymmetric templated metavanadates were synthesized under mild hydrothermal conditions. Asymmetry in the hydrogen-bonding between either [(R)-C5H14N2]2+ or [(S)-C5H14N2]2+ and [VO3]nn- chains results in polar structures that exhibit type 1 phase-matching capabilities. Hirshfeld surfaces were used to probe the hydrogen-bonding networks and component and net dipole moments were calculated from atomic positions and iterative-Hirshfeld partial charges--author-supplied description