Effects of hydration on the molecular structure of metal ion-atrazine dimer complexes: A MOPAC (PM3) study
Meng, Zhizhong Carper, W. Robert
Meng, Zhizhong
Carper, W. Robert
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2000-10-23
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Atrazine,Atrazine dimers,Ca, Cd, Pb, Mg and Zn-atrazine complexes,Metal ion-atrazine complexes,Thermodynamic properties
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Z Meng, W Robert Carper,Effects of hydration on the molecular structure of metal ion–atrazine dimer complexes: a MOPAC (PM3) study,Journal of Molecular Structure: THEOCHEM,Volume 531, Issues 1–3,2000,Pages 89-98,ISSN 0166-1280,https://doi.org/10.1016/S0166-1280(00)00428-0.
Abstract
A semi-empirical (PM3) study of atrazine dimer formation and atrazine monomer and dimer complexes containing Mg2+, Ca2+, Cd2+, Pb2+, or Zn2+ is reported. The two low energy atrazine dimers include distorted V (form A) or L shape (form B) dimers that provide a cleft or pocket for the insertion of a metal ion. Insertion of a divalent metal ion in this pocket results in a separation of the dimer atrazine molecules. The atrazine molecules in metal ion - atrazine dimer complexes provide ring and side-chain nitrogens that bind to Mg2+, Ca2+, Cd2+, Pb2+, or Zn2+. The majority of metal ion - sidechain nitrogen interactions involve the -N-i-propyl rather than the -N-ethyl side-chain nitrogen. The metal ion - nitrogen (side-chain or ring) distances are generally in the order of their ionic radii. Addition of either one or two waters of hydration to the metal ion - atrazine dimer complexes lowers the enthalpies of formation and reaction considerably. The computed enthalpies of formation and reaction for the hydrated metal ion - dimer complexes are ordered Ca2+ <Mg2+ <Pb2+ <Zn2+ <Cd2+. Density-functional theory (DFT) and PM3 structures of Zn(atrazine)(H2O)2/2+ are virtually identical, supporting the use of the PM3 method for these complexes. (C) 2000 Elsevier Science B.V.
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Elsevier
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Computational and Theoretical Chemistry
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01661280