1998
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Abstract: The ability of available molecular mechanics programs to calculate structures and relative energies of metal complexes is examined via a comparative study of five different force fields: Molmec, Momec91(H), Momec91(C), Xnviron, and Spartan. The method used for assessing the validity of the force fields showed that four of the force fields were able to reproduce successfully the structures of various Co(III) hexaamine cations determined by X-ray analysis, even when these structures were considerably distorted. … Show more

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Cited by 21 publications
(15 citation statements)
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References 73 publications
(112 reference statements)
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“…All metal complexes were modeled with Co III . A validation of this force field for such complexes is found in reference [46]. In a first step, geometry optimization was performed with the full-matrix NewtonRaphson algorithm.…”
Section: Molecular Mechanics Calculationsmentioning
confidence: 99%
“…All metal complexes were modeled with Co III . A validation of this force field for such complexes is found in reference [46]. In a first step, geometry optimization was performed with the full-matrix NewtonRaphson algorithm.…”
Section: Molecular Mechanics Calculationsmentioning
confidence: 99%
“…As observed also in the carbonato complex, the Co-N distances having a trans N-Co-N arrangement are longer than the Co-N distances of the amino groups which are oriented trans to a water ligand. Both cations adopt a δ λ λ-conformation for the three five-membered chelate rings, however, the somewhat large anisotropic displacement parameters of the methylene groups may indicate some disorder caused by more than one conformation [3]. The structure is made up by a hydrogen bonding network between the four coordinated H2O ligands (the hydrogen positions of these water molecules were not located) and five of the CF 3 S03~counter ions (0···0 distances 2.59 Â-2.85 Â) and further Ν -Η· Ό bondingbetween the six primary amino groups and four of the CF 3 S0 3~ counter ions (N-0 distances: 2.90 Â -3.05 Â).…”
mentioning
confidence: 99%
“…The MM calculations were mainly per- formed with Co III ± hexaamine models, since the available force field for this system is well established, [27] and it has been shown that the structure and energy of Co ± hexaamine complexes can be predicted with good accuracy for a broad range of examples with different polyamine ligands. [28] Complex (Table 2) shows the following general trends:…”
Section: Discussionmentioning
confidence: 94%
“…[8] The same method was also used for the synthesis of the threo isomer (2S,3S)-1,2,3,4-tetraaminobutane: d-Threitol was converted into the tetrabenzenesulfonate (66 %). Elemental analysis calcd (%) for C 28 HCl (962 mg, 3.64 mmol) was placed in a two-neck round-bottomed flask and small portions of aqueous NaOH (15 %) were added until a pH of 7 was reached. CoCl 2´6 H 2 O (434 mg, 1.82 mmol), dissolved in of H 2 O (50 mL), and charcoal (50 mg) was then added.…”
Section: Methodsmentioning
confidence: 99%