The Identification of Structural Changes in the Lithium Hexamethyldisilazide-Toluene System via Ultrasonic Relaxation Spectroscopy and Theoretical Calculations.

ABSTRACT: Ultrasonic absorption measurements were carried out over a wide concentration and temperature range by means of a pulse technique to examine the structural mechanisms and the dynamical properties in lithium hexamethyldisilazide (LiHMDS)-toluene solutions. Acoustic spectra revealed two distinct Debye-type relaxational absorptions attributed to the formation of trimers from dimeric and monomer units and to the formation of aggregates between a LiHMDS dimer and one toluene molecule in low and high frequencies, respectively. The formation of aggregates was clarified by means of molecular docking and DFT methodologies. The aggregation number, the rate constants and the thermodynamic properties of these structural changes were determined by analyzing in detail

SUBMITTER: Kouderis C 

PROVIDER: S-EPMC10892886 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature