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Structure, bonding, and solvation of dilithiodiamines.

作者信息

Pratt Lawrence M, Mu R

机构信息

Department of Chemistry, Fisk University, Nashville, Tennessee 37209, USA.

出版信息

J Org Chem. 2004 Oct 29;69(22):7519-24. doi: 10.1021/jo048732n.

Abstract

Computational methods were used to determine the structure of dilithiodiamines and the effects of solvation by ethereal solvents. Solvation was examined by the use of microsolvation with explicit dimethyl ether or THF ligands and by the combined use of microsolvation and the IEFPCM continuum solvent model. It was determined that each of the compounds studied exists exclusively as a bridged intramolecular dimer, both in the gas phase and in solution. Thermodynamic properties were calculated at 200 and 298 K to estimate the effect of temperature on the cyclization energies. Infrared spectroscopy was used to confirm the proposed intramolecular dimer structures.

摘要

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