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BrF5
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Bromine |
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Nuclear
Quadrupole Coupling Constants |
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in Bromine
Pentafluoride |
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Calculation of bromine
nuclear quadrupole coupling constants in bromine pentafluoride was made
on ravg molecular structure of Robiette et al. [1]; and on ab initio structures given by MP2 and PBE1PBE optimization each in conjunction with
6-311+G(3df) and 6-31G(3df) bases. These calculated
eqQ's are compared with the
experimental values [2] in Table 1. Molecular structure
parameters are given in Table 2. |
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Table
1. Bromine eQq in Bromine Pentafluoride (MHz). Calculation
was made on MP2 and PBE1PBE optimized structures, and on ravg structure.
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eqQ (79Br)
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eqQ (81Br) |
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Expt. eQq [2] |
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280.9(3) |
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233.3(3) |
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MP2/6-311+G(3df) |
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267.5
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223.5
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PBE1PBE/6-311+G(3df) |
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267.2
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223.2
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MP2/6-31G(3df) |
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280.9
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234.7
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PBE1PBE/6-31G(3df) |
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281.1
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234.9
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ro structure
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265.2
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221.5
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ravg structure |
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261.2 |
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218.3 |
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Table 2. Bromine
Pentafluoride molecular structure parameters (Å and degrees). |
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Optimization model: |
BrFax |
BrFeq |
FaxBrFeq |
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MP2/6-311+G(3df) |
1.7068 |
1.7719 |
84.34 |
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PBE1PBE/6-311+G(3df) |
1.7062 |
1.7702 |
84.48 |
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MP2/6-31G(3df) |
1.6868 |
1.7545 |
84.12 |
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PBE1PBE/6-31G(3df) |
1.6836 |
1.7517 |
84.29 |
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ro structure [3] |
1.6970(40)
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1.7676(20)
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84.82(3)
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ravg structure [1]
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1.689(8)
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1.774(3)
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84.8(1)
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IF5
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SF5Br
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SF5Cl
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[1] A.G.Robiette, R.H.Bradley, and P.N.Brier, Chem.Comm. 1567(1971).
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[2] M.J.Whittle, R.H.Bradley, and P.N.Brier, Trans. Faraday Soc. 67,2505(1971).
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[3] C.Gheorghiou, P.N.Brier, J.G.Baker, and S.R.Jones, J.Mol.Spectrosc. 72,282(1978).
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Table of Contents |
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Molecules/Bromine |
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BrF5.html |
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Last
Modified 28 March 2013 |
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