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Structures and vibrational spectra of SO(n)(p-) sulfur oxides, MSO(n)(-) anions, and MSO(n), M2SO(n) salts in the gas phase (n = 1-3; p = 0-2; M = Li, Na, K). A density functional theory study.
J Phys Chem A. 2012 Oct 18;116(41):10229-48. doi: 10.1021/jp307322j. Epub 2012 Oct 5.
J Phys Chem A. 2012.
PMID: 22970685
Theoretical studies on dications and trications of FH, ClH, and BrH. Properties of the bound 1(5)sigma- states. Electron-spin g-factors and fine/hyperfine constants of the metastable X3Sigma- states of ClH2+ and BrH2+.
Bruna PJ, Grein F.
Bruna PJ, et al.
J Phys Chem A. 2006 Apr 13;110(14):4906-17. doi: 10.1021/jp0572838.
J Phys Chem A. 2006.
PMID: 16599461
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Axial asymmetry of the charge- and spin-density distributions in Pi states. Molecular quadrupole moments and hyperfine coupling constants of CH, NH, OH, CF, LiO, NO, and FO.
Bruna PJ, Grein F.
Bruna PJ, et al.
J Phys Chem A. 2009 Mar 19;113(11):2615-22. doi: 10.1021/jp807885c.
J Phys Chem A. 2009.
PMID: 19216507
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Synthesis of [N(CH3)4]2O3SOSO2(s) and [N(CH3)4]2[(O2SO)2SO2]·SO2(s) containing (SO4)(SO2)x(2-) x = 1, 2, members of a new class of sulfur oxydianions.
Bruna P, Decken A, Grein F, Passmore J, Rautiainen JM, Richardson S, Whidden T.
Bruna P, et al.
Inorg Chem. 2013 Jun 17;52(12):7193-202. doi: 10.1021/ic400805c. Epub 2013 Jun 4.
Inorg Chem. 2013.
PMID: 23734691
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Synthesis of (TDAE)(O2SSO2)(s) and discovery of (TDAE)(O2SSSSO2)(s) containing the first polythionite, [O2SSSSO2]2-.
Bruna P, Decken A, Greer S, Grein F, Jenkins HD, Mueller B, Passmore J, Paulose TA, Rautiainen JM, Richardson S, Schriver MJ.
Bruna P, et al.
Inorg Chem. 2013 Dec 2;52(23):13651-62. doi: 10.1021/ic4022195. Epub 2013 Nov 15.
Inorg Chem. 2013.
PMID: 24228766
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Quadrupole, octopole, and hexadecapole electric moments of Sigma, Pi, Delta, and Phi electronic states: cylindrically asymmetric charge density distributions in linear molecules with nonzero electronic angular momentum.
Bruna PJ, Grein F.
Bruna PJ, et al.
J Chem Phys. 2007 Aug 21;127(7):074107. doi: 10.1063/1.2755691.
J Chem Phys. 2007.
PMID: 17718606
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Evidence for [18-Crown-6 Na]2[S2O4] in methanol and dissociation to Na2S2O4 and 18-Crown-6 in the solid state; accounting for the scarcity of simple oxy dianion salts of alkali metal crown ethers in the solid state.
Bruna PJ, Greer S, Passmore J, Rautiainen JM.
Bruna PJ, et al.
Inorg Chem. 2011 Feb 21;50(4):1491-7. doi: 10.1021/ic102074a. Epub 2011 Jan 10.
Inorg Chem. 2011.
PMID: 21218779
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