engleski

MD MODELING AND KINETIC EFFECTS OF SELF-ASSEMBLY OF TRANS AND CIS BIS(L-ALANINATO)COPPER(II) COMPLEXES INTO A CRYSTALLIZATION NUCLEUS IN AQUEOUS SOLUTION

The MD self-association modeling of four solvated trans and cis bis(glycinato)copper(II) complexes into a crystallization nucleus suggested faster aggregation of the cis- than trans-isomers, confirming the experimental evidence that cis aquabis(glycinato)copper(II) crystallized from aqueous solution [1]. The MD self-assembly modeling of 16 cis and 16 trans bis(Lvalinato) copper(II) complexes in aqueous solution predicted different aggregation patterns in line with the experimental X-ray crystal structure organizations, having the trans- and cis-isomers assembled into 1D chains and 2D sheets, respectively [2]. The simulations were performed using the FFWa- SPCE force field [1] suited for modeling trans and cis bis(amino acidato)copper(II) complexes in different environments by explicit accounting for the surroundings effects such as crystal lattice or aqueous solution. To understand further-on the processes occurring at the molecular level, related to the crystallization of either cis or trans geometric isomers, the FFWa- SPCE force field was applied for the MD self-association modeling of 27 bis(Lalaninato) copper(II), Cu(L-Ala)2, complexes solvated in aqueous solution. Compound Cu(L-Ala)2 crystallized from aqueous solution as anhydrous transisomer [3], whereas anhydrous cis Cu(L-Ala)2 single crystals were obtained from initially synthesized trans-isomer by heating of the aqueous suspension [4]. The MD simulations of two 27Cu(L-Ala)2·15587H2O systems at room temperature revealed possible aggregation pathways of the trans and cis isomers for the crystallization nucleus formation, and allowed evaluation of the kinetic effects for the self-assembly of the Cu(L-Ala)2 complexes with the trans relatively to the cis-configuration.

copper; alanine; trans; cis; force field; MD; self-association; crystallization nucleus

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