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Title: PyR@TE 2: A Python tool for computing RGEs at two-loop

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Journal Article: Publisher's Accepted Manuscript
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Computer Physics Communications
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Journal Volume: 213; Journal Issue: C; Related Information: CHORUS Timestamp: 2017-10-04 09:27:29; Journal ID: ISSN 0010-4655
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Lyonnet, F., and Schienbein, I.. PyR@TE 2: A Python tool for computing RGEs at two-loop. Netherlands: N. p., 2017. Web. doi:10.1016/j.cpc.2016.12.003.
Lyonnet, F., & Schienbein, I.. PyR@TE 2: A Python tool for computing RGEs at two-loop. Netherlands. doi:10.1016/j.cpc.2016.12.003.
Lyonnet, F., and Schienbein, I.. Sat . "PyR@TE 2: A Python tool for computing RGEs at two-loop". Netherlands. doi:10.1016/j.cpc.2016.12.003.
title = {PyR@TE 2: A Python tool for computing RGEs at two-loop},
author = {Lyonnet, F. and Schienbein, I.},
abstractNote = {},
doi = {10.1016/j.cpc.2016.12.003},
journal = {Computer Physics Communications},
number = C,
volume = 213,
place = {Netherlands},
year = {Sat Apr 01 00:00:00 EDT 2017},
month = {Sat Apr 01 00:00:00 EDT 2017}

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Publisher's Version of Record at 10.1016/j.cpc.2016.12.003

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  • The reaction of N-n-Bu/sub 4/MnO/sub 4/ with appropriate reagents in nonaqueous solvents leads to the high-yield formation of trinuclear oxo-centered Mn complexes of general formulation (Mn/sub 3/O(O/sub 2/CR)/sub 6/L/sub 3/)/sup z+/ (1, R = Me, L = pry, z = 1; 2, R = Me, L = pyr, z = 0, monopyridine solvate; 3, R = Me, L = pyr, z = 0, unsolvated; 4, R = Ph, L/sub 3/ = (pyr)/sub 2/(H/sub 2/O), z = 0; 5, R = Me, L = HIm, z = 1; pyr = pyridine, HIm = imidazole). The crystal structures of complexes 2 andmore » 4 have been determined. Complex 2 crystallizes in rhombohedral space group R32 with (at -50 /sub 0/C) a = b = 17.552 (6) A, c = 10.918 (3) A, ..gamma.. = 120.00 (1)/sup 0/, and Z = 3. A total of 1546 unique data with F > 3sigma(F) were refined to conventional values of R and R/sub w/ of 5.77 and 5.86%, respectively. Complex 4 crystallizes in monoclinic space group P2/sub 1/ with (at -156 /sup 0/C) a = 15.058 (10) A, b = 23.600 (17) A, c = 14.959 (10) A, ..beta.. = 91.01 (3)/sup 0/, and Z = 2. Both 2 and 4 posses an oxo-centered Mn/sub 3/O unit characteristic of basic carboxylates with peripheral ligation provided by bridging carboxylate and terminal pyr (or H/sub 2/O) groups.« less
  • Nb/sub 2/Te/sub 2/O/sub 9/ and Ta/sub 2/Te/sub 2/O/sub 9/ were prepared by solid state reactions between amorphous TeO/sub 3/(s) and metallic pentoxides of Nb and Ta. A crystallographic analysis carried out by X-ray diffraction showed that these compounds are isostructural (space group: P2/sub 1//C. a = 6.883 A, b = 7.853 A, c = 14.591 A, ..beta.. = 103.66 for Nb/sub 2/Te/sub 2/O/sub 9/ and a = 7.10 A, b = 7.48 A, c = 14.62 A, ..beta.. = 102.9 for Ta/sub 2/Te/sub 2/O/sub 9/). The IR spectra and thermal decomposition processes of both mixed oxides were studied.
  • Slow crystallization of (PyrH){sub 2}[Nb{sub 6}Cl{sub 18}] from hot ethanol solution affords triclinic (PyrH){sub 2}[Nb{sub 6}Cl{sub 18}].EtOH. Treatment of [Nb{sub 6}Cl{sub 14}(H{sub 2}O){sub 4}].4H{sub 2}O with pyridine in a methanol solution gives the second title compound, the cubic modification of (PyrH){sub 2}[Nb{sub 6}Cl{sub 18}]. Both structures were determined by single crystal X-ray diffraction, (PyrH){sub 2}[Nb{sub 6}Cl{sub 18}].EtOH: P1-bar , a=9.3475(3), b=9.3957(3), c=10.8600(3) A, {alpha}=82.582(1){sup o}, {beta}=78.608(1){sup o}, and {gamma}=78.085(1){sup o}, Z=1, R{sub 1}(F)/wR{sub 2}(F{sup 2})=0.0254/0.0573, cub.-(PyrH){sub 2}[Nb{sub 6}Cl{sub 18}]: Fd3-bar m, a=19.935(2) A, Z=8, R{sub 1}(F)/wR{sub 2}(F{sup 2})=0.0557/0.1796. The cluster compounds contain isolated, molecular [Nb{sub 6}Cl{sup i}{sub 12}Cl{sup a}{sub 6}]{supmore » 2-} cluster anions with an octahedron of metal atoms edge bridged by chlorido ligands with additional ones on all the six exo positions. These cluster anions are separated by the pyridinium cations and ethanol solvent molecules, respectively. For the cubic modification of (PyrH){sub 2}[Nb{sub 6}Cl{sub 18}], a structural comparison is given to the known rhombohedral modification using the group-subgroup relations as expressed by a Baernighausen tree. - Graphical abstract: The synthesis and structure of a second cubic modification of (PyrH){sub 2}[Nb{sub 6}Cl{sub 18}] and of the new (PyrH){sub 2}[Nb{sub 6}Cl{sub 18}].EtOH are reported, both of which contain isolated niobium halide cluster anions with an octahedral core of metal atoms.« less
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