Bis(l-N,N-dipropylalaninato)copper(II)

Kaitner, Branko; Paulić, N.; Pavlović, Gordána; Sabolović, Jasmina

doi:10.1016/s0277-5387(99)00128-x

Cited by 20 publications

(71 citation statements)

References 39 publications

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“…Their structure comparisons clarify the influence of the crystal environment on the copper(II) coordination geometry and overall complex geometry, and the modeling of the impact of the intermolecular interactions on the geometry changes represents an additional challenge. 31,37,38,58,59 Although our most recent force field, FFW, 31,59 proved as reliable for modeling anhydrous and aquabis(amino acidato)copper(II) complexes in vacuo and in the crystal, 37,38,59 the empirical parameters of the nonbonded potential energy functions for the water molecule's oxygen and hydrogen atoms used in FFW yielded an incorrect water density (around 1140 kg m -3 ) and a too-compact system with almost no diffusion of water molecules in the MD simulations. Specifically, the parameters yielded forces between the water molecules that were too attractive; this did not cause problems in hypothetical motionless equilibrium structures calculated by MM gas-phase and in-crystal simulations, but it did cause problems in MD calculations.…”

Section: Introductionmentioning

confidence: 99%

Structure Prediction of Bis(amino acidato)copper(II) Complexes with a New Force Field for Molecular Modeling

Sabolović

Gomzi

2009

J. Chem. Theory Comput.

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This article presents a new force field whose parameterization was based on experimental crystal data and quantum chemically obtained vacuum structures of a series of copper(II) complexes with aliphatic α-amino acids and their N-alkyl derivatives, along with the SPC/E water model. The ability of the new force field to reproduce and predict the structural properties of the copper(II) complexes in the gas phase, in simulated crystalline surroundings, and solvated in water is examined. Molecular dynamics (MD) simulations with the new force field yielded time-average structural coordinates of bis(glycinato)copper(II) [the only one of 25 modeled bis(amino acidato)copper(II) systems with published experimental structural data in aqueous solution at room temperature] within the experimental error values. The study of the cis-trans isomerization of bis(glycinato)copper(II) in aqueous medium at 300 K using the quantum chemical polarized continuum model revealed a small energy difference (5 kJ mol(-1)) between the solvated cis and trans minima, in line with the MD energy estimations. The new force field proved promising in predicting the association of the complexes in aqueous solution and formation of a nucleus of crystallization.

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Section: Introductionmentioning

confidence: 99%

Structure Prediction of Bis(amino acidato)copper(II) Complexes with a New Force Field for Molecular Modeling

Sabolović

Gomzi

2009

J. Chem. Theory Comput.

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“…The conformational analysis of Cu(-Me 2 Val) 2 and Cu(-Me 2 Leu) 2 were performed with the MM force field FFW [26,29] developed for anhydrous and hydrated copper() amino acid complexes.…”

Section: B) Conformational Analysismentioning

confidence: 99%

“…The conformational analysis of these compounds was performed with the MM force field FFW [26,29] in order to find the most stable conformations. The ability of the most stable conformations to bind a water molecule in the copper() first coordination sphere (i.e.…”

Section: Introductionmentioning

confidence: 99%

“…The temperature dependence of the viscosity η of the solvents was determined from published tables. [41] B) Molecular Mechanics Calculations: The strain energy minimisations were performed with the CFF program for conformational analysis [42Ϫ44] with the FFW force field [26,29] suited for modelling anhydrous and hydrated copper() amino acid complexes with both a trans-and a cis-CuN 2 O 2 coordination polyhedron. A detailed description of the potential energy functions used, the FFW's development as well as a discussion on the efficacy of the force field in simulation and prediction of experimental crystal and molecular structures and quantum-chemically calculated vacuum structures of a series of anhydrous and hydrated copper() amino acid complexes can be found in our earlier paper.…”

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confidence: 99%

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Conformational Analysis of Bis(L‐N,N‐dimethylvalinato)copper(II) and Bis(L‐N,N‐dimethylleucinato)copper(II) in Different Solvents by EPR Spectroscopy and a Molecular Mechanics Study

2004

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An EPR study on the Brownian motion of bis(L‐N,N‐dimethylvalinato)copper(II), Cu(L‐Me2Val)2 and bis(L‐N,N‐dimethylleucinato)copper(II), Cu(L‐Me2Leu)2, dissolved in different solvents (CD3OD, CH3CH2OH, CDCl3) as a function of temperature is presented. The theoretical fits of the EPR spectra revealed different EPR behaviour for the two copper(II) complexes in hydrogen bond making solvents. In order to examine whether the different behaviour could be explained on conformational (steric) grounds, a conformational analysis of the copper(II) complexes with L‐N,N‐dimethylated amino acids was performed with a molecular mechanics force field. The ability of the most stable conformations to bind a water molecule in the copper(II) first coordination sphere was also examined using the force field. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)

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“…Also, environmental effects (solvation or crystal lattice) are quite generally neglected, although there are approaches which allow to include them [25][26][27][28][29][30][31]. Note that the MM-based structure optimization of isolated molecules usually is, in contrast to the corresponding QM calculations, not equivalent to gas-phase structures because the force-field parameterization generally is based on experimental structural data; that is, an averaged environment is included [18].…”

Section: Introductionmentioning

confidence: 99%

Interpretation and Prediction of Properties of Transition Metal Coordination Compounds

Comba¹

2011

Modeling of Molecular Properties

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The discovery of transition metal complexes with novel properties is often based on serendipity, and the basis for the further development and optimization of such systems with specific properties is the careful analysis of experimental data. Important approaches in this process are classical methods derived from qualitative molecular orbital and ligand field theory, parameters related to donor-acceptor strengths, and concepts based on geometric and steric effects. The analysis of experimental data of novel systems, based on thorough electronic structure calculations, allows these novel systems to be interpreted and understood. As a result, new models and theories may emerge, possibly leading to rules on how the relevant properties of the new class of compounds may be further improved.There are also examples, where novel types of compounds or novel mechanistic ideas have emerged from theoretical studies; recent examples include the discovery of the first molecular Fe VI species [1], the experimental characterization of HgF 4 [2], the prediction and observation of multistate reactivity in iron-based oxygen activation [3,4], the discovery of an elusive, biologically relevant Cu-O 2 complex [5, 6], the investigation of copper-oxygen intermediates capable of hydroxylating arenes [7], and the search for the elusive high-spin Fe IV ¼O model system [8][9][10][11][12][13][14][15].Importantly, there is an increasing number of studies with a combination of preparative chemistry, the experimental investigation of molecular properties, theory, and modeling. In many areas, a thorough interpretation of experimental dataoften based on electronic structure calculations -has helped to create new models and rules, which then have inspired experimentalists to the synthesis and investigation of new compounds and reactions. The general approach described here, relies on the correlation of structures and properties, the possibility to enforce structures on transition metal centers by well-designed organic ligands and, specifically, a reliable structure prediction, leading to a combination of theory, structural modeling, and experiment [16,17].Modeling of Molecular Properties, First Edition. Edited by Peter Comba.

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Bis(l-N,N-dipropylalaninato)copper(II)

Cited by 20 publications

References 39 publications

Structure Prediction of Bis(amino acidato)copper(II) Complexes with a New Force Field for Molecular Modeling

Structure Prediction of Bis(amino acidato)copper(II) Complexes with a New Force Field for Molecular Modeling

Conformational Analysis of Bis(L‐N,N‐dimethylvalinato)copper(II) and Bis(L‐N,N‐dimethylleucinato)copper(II) in Different Solvents by EPR Spectroscopy and a Molecular Mechanics Study

Interpretation and Prediction of Properties of Transition Metal Coordination Compounds

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