Russian Journal of Physical Chemistry A

, Volume 83, Issue 11, pp 1913–1923 | Cite as

The structure of monomeric unsolvated and weakly solvated (Me2Cu)Li and (Me2Cu)Cu

  • P. M. Polestshuk
  • P. I. Dem’yanovEmail author
  • V. S. Petrosyan
Structure of Matter and Quantum Chemistry


Density functional theory was used to study the structure of various isomers of (Me2Cu)Li (1), (Me2Cu)Cu (2), (Me2Cu)Li · 2Me2O (3), and (Me2Cu)Cu · 2Me2S (4) in the gas phase. Isomers of 1 and 3 were shown to be typical cuprates, whereas isomers of 2 and 4 should rather be treated as unsolvated and solvated methylcopper dimers, respectively. The reasons for the difference between structures 2, 4 and 1, 3 were considered. The energies of solvation of 1 by two dimethyl ether molecules (∼34 kcal/mol) and of 2 by two dimethyl sulfide molecules (∼36 kcal/mol) and the dissociation energies of all the compounds to the dimethylcuprate anion and the corresponding cation were calculated. The energies of solvation of 1 and 2 being almost equal, the transformation of 2 into 4 decreased the dissociation energy much more substantially than the transformation of 1 into 3.


Lithium Atom Valence Angle Bond Path Donor Acceptor Interaction Dihydrogen Bond 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Pleiades Publishing, Ltd. 2009

Authors and Affiliations

  • P. M. Polestshuk
    • 1
  • P. I. Dem’yanov
    • 1
    Email author
  • V. S. Petrosyan
    • 1
  1. 1.Department of ChemistryMoscow State UniversityMoscowRussia

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