Molecular modeling of the octacoordinated tetracarbonato-Nd(III), [Nd(CO3)4]5−, complex and its nonacoordinated fluoro- and aquo-adducts

Hydration properties of lanthanoid(iii) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations

“…15 Another recent theoretical contribution in this area was a report by Sinha et al on [Nd(CO 3 ) 4 ] 5À using the Parameterized Model 3 (PM3) semi-empirical method. 16 Notwithstanding these two studies, the first quantitative and systematic theoretical study undertaken to characterize the structures and bonding of lanthanoid(III) tri-and tetra-carbonates was reported recently by Jeanvoine et al 17 They studied different clusters by means of Density Functional Theory (DFT) pointing out that: (1) in the gas phase the most stable structure is the full bi-dentate for tri-carbonate complexes, while for the tetra-carbonate complexes it is the full mono-dentate; (2) in water, modeled there as a continuum -i.e. no explicit water molecules were considered -in both cases the full bi-dentate complexes are the most stable structures; (3) the tri-carbonate structure is more stable than the tetra-carbonate one; (4) the Ln(III)-carbonate interaction is mainly ionic, thus allowing use of a simple, physics based, interaction potential to study such complexes in liquid water by means of classical molecular dynamics simulations.…”

Hydration properties of lanthanoid(iii) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations

“…15 Another recent theoretical contribution in this area was a report by Sinha et al on [Nd(CO 3 ) 4 ] 5À using the Parameterized Model 3 (PM3) semi-empirical method. 16 Notwithstanding these two studies, the first quantitative and systematic theoretical study undertaken to characterize the structures and bonding of lanthanoid(III) tri-and tetra-carbonates was reported recently by Jeanvoine et al 17 They studied different clusters by means of Density Functional Theory (DFT) pointing out that: (1) in the gas phase the most stable structure is the full bi-dentate for tri-carbonate complexes, while for the tetra-carbonate complexes it is the full mono-dentate; (2) in water, modeled there as a continuum -i.e. no explicit water molecules were considered -in both cases the full bi-dentate complexes are the most stable structures; (3) the tri-carbonate structure is more stable than the tetra-carbonate one; (4) the Ln(III)-carbonate interaction is mainly ionic, thus allowing use of a simple, physics based, interaction potential to study such complexes in liquid water by means of classical molecular dynamics simulations.…”

Electronic structure and bonding of lanthanoid(iii) carbonates

“…Another recent theoretical contribution in this area was a report by Sinha et al on [Nd(CO 3 ) 4 ] 5À using the Parameterized Model 3 (PM3) semi-empirical method. 17 Notwithstanding these two studies, no systematic, quantitative theoretical study has been undertaken in order to characterize the structures and bonding of lanthanoid(III) tri-and tetracarbonates, while, e.g., such kinds of studies were performed on actinyl carbonate complexes. 18,19 Among the questions that remain open: (i) what is the coordination geometry of the carbonate ligands for Ln(III) complexes in water?…”

Hydration properties of lanthanoid(iii) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations

“…15 Another recent theoretical contribution in this area was a report by Sinha et al on [Nd(CO 3 ) 4 ] 5À using the Parameterized Model 3 (PM3) semi-empirical method. 16 Notwithstanding these two studies, the first quantitative and systematic theoretical study undertaken to characterize the structures and bonding of lanthanoid(III) tri-and tetra-carbonates was reported recently by Jeanvoine et al 17 They studied different clusters by means of Density Functional Theory (DFT) pointing out that: (1) in the gas phase the most stable structure is the full bi-dentate for tri-carbonate complexes, while for the tetra-carbonate complexes it is the full mono-dentate; (2) in water, modeled there as a continuum -i.e. no explicit water molecules were considered -in both cases the full bi-dentate complexes are the most stable structures; (3) the tri-carbonate structure is more stable than the tetra-carbonate one; (4) the Ln(III)-carbonate interaction is mainly ionic, thus allowing use of a simple, physics based, interaction potential to study such complexes in liquid water by means of classical molecular dynamics simulations.…”

Electronic structure and bonding of lanthanoid(iii) carbonates

“…Another recent theoretical contribution in this area was a report by Sinha et al on [Nd(CO 3 ) 4 ] 5À using the Parameterized Model 3 (PM3) semi-empirical method. 17 Notwithstanding these two studies, no systematic, quantitative theoretical study has been undertaken in order to characterize the structures and bonding of lanthanoid(III) tri-and tetracarbonates, while, e.g., such kinds of studies were performed on actinyl carbonate complexes. 18,19 Among the questions that remain open: (i) what is the coordination geometry of the carbonate ligands for Ln(III) complexes in water?…”

Hydration properties of lanthanoid(iii) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations

“…15 Another recent theoretical contribution in this area was a report by Sinha et al on [Nd(CO 3 ) 4 ] 5À using the Parameterized Model 3 (PM3) semi-empirical method. 16 Notwithstanding these two studies, the first quantitative and systematic theoretical study undertaken to characterize the structures and bonding of lanthanoid(III) tri-and tetra-carbonates was reported recently by Jeanvoine et al 17 They studied different clusters by means of Density Functional Theory (DFT) pointing out that: (1) in the gas phase the most stable structure is the full bi-dentate for tri-carbonate complexes, while for the tetra-carbonate complexes it is the full mono-dentate; (2) in water, modeled there as a continuum -i.e. no explicit water molecules were considered -in both cases the full bi-dentate complexes are the most stable structures; (3) the tri-carbonate structure is more stable than the tetra-carbonate one; (4) the Ln(III)-carbonate interaction is mainly ionic, thus allowing use of a simple, physics based, interaction potential to study such complexes in liquid water by means of classical molecular dynamics simulations.…”

Electronic structure and bonding of lanthanoid(iii) carbonates

“…Another recent theoretical contribution in this area was a report by Sinha et al on [Nd(CO 3 ) 4 ] 5À using the Parameterized Model 3 (PM3) semi-empirical method. 17 Notwithstanding these two studies, no systematic, quantitative theoretical study has been undertaken in order to characterize the structures and bonding of lanthanoid(III) tri-and tetracarbonates, while, e.g., such kinds of studies were performed on actinyl carbonate complexes. 18,19 Among the questions that remain open: (i) what is the coordination geometry of the carbonate ligands for Ln(III) complexes in water?…”