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“…The MM results obtained for this molecule were very similar to those obtained for the [Co(chxn) 3 ] 3+ complex, with all force fields predicting small energy differences (<5 kJ mol -1 ) between the conformers and all predicting the lel 2 ob conformer to be most abundant and the ob 3 to be least abundant. These results are quite similar to those reported (±10%) in a study using a force field developed by DeHayes and Busch. , Two conflicting sets of experimental results have been obtained for this system. One study 55 (Cl - , H 2 O, 333 K) found that the distribution was lel 3 (60%), lel 2 ob (28%), lelob 2 (12%), and ob 3 (0%) while a more recent study 54 (Cl - , H 2 O, 343 K) found that the distribution was lel 3 (46%), lel 2 ob (35%), lelob 2 (15%), and ob 3 (4%).…”
Section: Resultssupporting
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“…The MM results obtained for this molecule were very similar to those obtained for the [Co(chxn) 3 ] 3+ complex, with all force fields predicting small energy differences (<5 kJ mol -1 ) between the conformers and all predicting the lel 2 ob conformer to be most abundant and the ob 3 to be least abundant. These results are quite similar to those reported (±10%) in a study using a force field developed by DeHayes and Busch. , Two conflicting sets of experimental results have been obtained for this system. One study 55 (Cl - , H 2 O, 333 K) found that the distribution was lel 3 (60%), lel 2 ob (28%), lelob 2 (12%), and ob 3 (0%) while a more recent study 54 (Cl - , H 2 O, 343 K) found that the distribution was lel 3 (46%), lel 2 ob (35%), lelob 2 (15%), and ob 3 (4%).…”
Section: Resultssupporting
“…Molecular mechanics is now a very popular tool for describing the structures and relative energies of many classes of molecules. While Allinger's MM2 7,8 is the most commonly chosen force field for the description of purely organic molecules, especially hydrocarbons, the choice of force field for the chemist wishing to study molecules containing a metal is not clear-cut. The general lack of experimental data, especially thermodynamic, to which force field parameters can be fitted, the variability in coordination mode of the metal center, the problem in defining reference angles around the metal center, as well as the effect of the molecule having an overall charge, are all factors which make developing a set of transferable force field parameters more difficult for metal containing molecules than for organic molecules.…”
Section: Introductionmentioning