[R-C7H16N2][V2Te2O10] and [S-C7H16N2][V2Te2O10]; new polar templated vanadium tellurite enantiomers

New polar vanadium tellurite enantiomers have been synthesized under mild hydrothermal conditions through the use of sodium metavanadate, sodium tellurite and enantiomerically pure sources of either R-3-aminioquinuclidine or S-3-aminioquinuclidine. [R-C7H16N2][V2Te2O10] and [S-C7H16N2][V2Te2O10] contain [V2Te2O10]n2n− layers constructed from [(VO2)2O(TeO4)2] monomers. Steric effects associated with the hydrogen-bonding network between the [V2Te2O10]n2n− layers and [C7H16N2]2+ result in polar structures and crystallization in the space group P21 (no. 4). Electron localization functions were calculated to visualize the tellurite stereoactive lone pairs. Both iterative and non-iterative Hirshfeld techniques were evaluated as means to determine atomic partial charges, with iterative Hirshfeld charges more accurately representing charge distributions in the reported enantiomers. These charges were used to calculate both component and net dipole moments. [R-C7H16N2][V2Te2O10] and [S-C7H16N2][V2Te2O10] exhibit dipole moments of 17.37 and 16.62D, respectively. [R-C7H16N2][V2Te2O10] and [S-C7H16N2][V2Te2O10] both display type 1 phase-matching capabilities and exhibit second harmonic generation activities of ∼50×α-SiO2.

Two new vanadium tellurite enantiomers have been synthesized under mild hydrothermal conditions. Hydrogen-bonding between [C7H16N2]2+ cations and [V2Te2O10]n2n− layers results in polar structures that exhibit type 1 phase matching capabilities. Component and net dipole moments were calculated from atomic positions and iterative Hirshfeld partial charges.Figure optionsDownload as PowerPoint slideHighlights
► A pair of new polar templated vanadium tellurite enantiomers is reported.
► Sterics in the hydrogen-bonding network drive the compound polarities.
► Iterative Hirshfeld portioning was used to calculate atomic partial charges.
► Net and component dipole moments are calculated for each compound.
► Type 1 phase matching behavior and SHG activities of ∼50×α-SiO2 are found.