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(CH3)3GeCl
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and |
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(CH3)3GeBr |
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Chlorine
and Bromine |
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Nuclear
Quadrupole Coupling Constants |
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in
Trimethylgermanium Chloride and Bromide
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Calculations of the Cl and Br
nqcc's in trimethylgermanium chloride and bromide were made
on molecular structures given by PBE1PBE/6-31G(3d,3p)
optimizations, and on these structures but with rs bond
lenghts for GeCl [1] and GeBr [2]. These are compared with the
experimental nqcc's in
Tables 1 and 2. Structure parameters are given in Table 3,
rotational constants in Table 4. |
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Table 1. Chlorine nqcc's in (CH3)374GeCl
(MHz). |
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Calc (a) made
on PBE1PBE/6-31G(3d,3p) structure. |
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Calc (b) made on
PBE1PBE/6-31G(3d,3p) structure, but with rs(GeCl). |
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Calc. (a) |
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Calc. (b) |
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Expt. [1] |
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35Cl |
Xzz |
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40.25 |
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39.23 |
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40.0703(16) |
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37Cl |
Xzz |
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31.72 |
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30.92 |
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31.5931(11) |
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Table 2. Bromine nqcc's
in (CH3)374GeBr (MHz). |
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Calc (a) made
on PBE1PBE/6-31G(3d,3p) structure. |
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Calc (b) made on
PBE1PBE/6-31G(3d,3p) structure, but with rs(GeBr). |
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Calc. (a) |
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Calc. (b) |
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Expt. [2] |
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79Br |
Xzz |
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320.65 |
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323.72 |
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316.309(64)
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81Br |
Xzz |
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267.90 |
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270.46 |
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263.368(58) |
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| Table 3. (CH3)374GeX.
Heavy atom structure parameters, ropt
= PBE1PBE/6-31G(3d,3p) (Å and degrees). The complete
structures are given here in Z-matrix
format. |
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X = Cl |
X = Br |
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rs(GeX) |
2.15198(97) |
2.34589(21) |
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ropt(GeX) |
2.1859 |
2.3307 |
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ropt(GeC) |
1.9223 |
1.9216 |
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ropt(XGeC) |
105.77 |
105.37 |
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| Table 4. (CH3)374GeX.
Normal Species. Rotational Constants (MHz). |
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ropt = PBE1PBE/6-31G(3d,3p) |
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rs/ropt is
ropt but with rs for GeX bond length. |
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35Cl |
ropt |
rs/ropt |
Expt. [1] |
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A |
2922.4 |
2922.4 |
2875.1(21) |
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B |
1990.6 |
2025.3 |
1989.548968(92) |
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79Br |
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Expt. [2] |
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A |
2914.4 |
2914.4 |
2730.92(14) |
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B |
1253.6 |
1242.4 |
1244.32608(72) |
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[1] M.Schnell and J.-U.Grabow, PCCP
8,2225(2006). |
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[2] M.Schnell and
J.-U.Grabow, Chem.Phys. 343,121(2008). |
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J.R.Durig and K.L.Hellams,
J.Mol.Struct. 29,349(1975): rs(GeCl) = 2.170(1)
Å. |
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(CH3)3CCl |
(CH3)3SiCl |
(CH3)3CBr |
(CH3)3SiBr |
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Table of Contents |
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Molecules/Chlorine |
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Molecules/Bromine |
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CH33GeX.html |
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Last
Modified 20 Aug 2007 |
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