[R-C7H16N2][V2Te2O10] and [S-C7H16N2][V2Te2O10]; new polar templated vanadium tellurite enantiomers |
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Authors: | Ethan C Glor Jeongho Yeon P Shiv Halasyamani Alexander J Norquist |
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Institution: | a Department of Chemistry, Haverford College, PA 19041, USA b Department of Chemistry, Youngstown State University, Youngstown, OH 44555, USA c Department of Chemistry, University of Houston, Houston, TX 77204, USA |
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Abstract: | 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. |
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Keywords: | Vanadium Tellurite Stereoactive lone pairs Iterative Hirshfeld Dipole moment |
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