Demyanov, P. I. and Polestshuk, P. M. and Petrosyan, V. S. and Gschwind, R. (2008) Structure of (Me2Cu)Li center dot 3DME and its oligomers [(Me2Cu)Li center dot 3DME](n) (n=2-5): a theoretical study. RUSSIAN CHEMICAL BULLETIN, 57 (3). pp. 480-492. ISSN 1066-5285, 1573-9171
Full text not available from this repository. (Request a copy)Abstract
The structures of monomeric lithium dimethylcuprate solvated by three 1,2-dimethoxyethane (DME) molecules (Me2Cu)Li center dot 3DME and its oligomers [(Me2Cu)Li center dot 3DME](n) (n = 2-5) in the gas phase were studied using the density functional theory. The structures of these systems are compared with that of (Me2Cu)Li center dot 3DME in the crystal. It is shown that numerous C-H center dot center dot center dot Cu and C-H center dot center dot center dot C hydrogen bonds, as well as C-H center dot center dot center dot H dihydrogen bonds between DME molecules, which solvate lithium cations, and corresponding dimethylcuprate anions significantly affect the formation and structure of these compounds in the gas and solid phases.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | CENTER-DOT-H; COMPACT EFFECTIVE POTENTIALS; TRANSITION-METAL CENTERS; ZETA-VALENCE QUALITY; EXPONENT BASIS-SETS; HYDROGEN-BONDS; ORGANOMETALLIC COMPOUNDS; INTERMOLECULAR INTERACTIONS; TOPOLOGICAL ANALYSIS; CRYSTAL-STRUCTURES; lithium dimethylcuprate; monomer; oligomers; C-H center dot center dot center dot Cu and C-H center dot center dot center dot C hydrogen bonds; C-H center dot center dot center dot H dihydrogen bonds; stabilization energy; quantum chemical calculations; density functional theory; PBE functional |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Organische Chemie > Arbeitskreis Prof. Dr. Ruth Gschwind |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 09 Nov 2020 08:55 |
| Last Modified: | 09 Nov 2020 08:55 |
| URI: | https://pred.uni-regensburg.de/id/eprint/31347 |
Actions (login required)
 |
View Item |
